sodium;tert-butyl (3S,4R)-3-azido-4-(phenylmethoxycarbonylamino)piperidine-1-carboxylate;tert-butyl (3R,4R)-3-methyl-4-(phenylmethoxycarbonylamino)piperidine-1-carboxylate;methane;azide

C38H57N10NaO8 — CID 158163822

IUPACsodium;tert-butyl (3S,4R)-3-azido-4-(phenylmethoxycarbonylamino)piperidine-1-carboxylate;tert-butyl (3R,4R)-3-methyl-4-(phenylmethoxycarbonylamino)piperidine-1-carboxylate;methane;azide
SMILESC.CC(C)(C)OC(=O)N1CC[C@@H](NC(=O)OCc2ccccc2)[C@@H](N=[N+]=[N-])C1.C[C@@H]1CN(C(=O)OC(C)(C)C)CC[C@H]1NC(=O)OCc1ccccc1.[N-]=[N+]=[N-].[Na+]
InChIInChI=1S/C19H28N2O4.C18H25N5O4.CH4.N3.Na/c1-14-12-21(18(23)25-19(2,3)4)11-10-16(14)20-17(22)24-13-15-8-6-5-7-9-15;1-18(2,3)27-17(25)23-10-9-14(15(11-23)21-22-19)20-16(24)26-12-13-7-5-4-6-8-13;;1-3-2;/h5-9,14,16H,10-13H2,1-4H3,(H,20,22);4-8,14-15H,9-12H2,1-3H3,(H,20,24);1H4;;/q;;;-1;+1/t14-,16-;14-,15+;;;/m11.../s1
InChIKeyXWJHIAOZLRVBQE-BCEFGBCESA-N
MW804.93 g/mol
LogP5.67
Rot. Bonds7

About sodium;tert-butyl (3S,4R)-3-azido-4-(phenylmethoxycarbonylamino)piperidine-1-carboxylate;tert-butyl (3R,4R)-3-methyl-4-(phenylmethoxycarbonylamino)piperidine-1-carboxylate;methane;azide

sodium;tert-butyl (3S,4R)-3-azido-4-(phenylmethoxycarbonylamino)piperidine-1-carboxylate;tert-butyl (3R,4R)-3-methyl-4-(phenylmethoxycarbonylamino)piperidine-1-carboxylate;methane;azide (PubChem CID 158163822) has the molecular formula C38H57N10NaO8 and a molecular weight of 804.93 g/mol. Its IUPAC name is sodium;tert-butyl (3S,4R)-3-azido-4-(phenylmethoxycarbonylamino)piperidine-1-carboxylate;tert-butyl (3R,4R)-3-methyl-4-(phenylmethoxycarbonylamino)piperidine-1-carboxylate;methane;azide.

Molecular Properties

Compound Namesodium;tert-butyl (3S,4R)-3-azido-4-(phenylmethoxycarbonylamino)piperidine-1-carboxylate;tert-butyl (3R,4R)-3-methyl-4-(phenylmethoxycarbonylamino)piperidine-1-carboxylate;methane;azide
PubChem CID158163822
Molecular FormulaC38H57N10NaO8
Molecular Weight804.93 g/mol
Exact Mass804.43
IUPAC Namesodium;tert-butyl (3S,4R)-3-azido-4-(phenylmethoxycarbonylamino)piperidine-1-carboxylate;tert-butyl (3R,4R)-3-methyl-4-(phenylmethoxycarbonylamino)piperidine-1-carboxylate;methane;azide
SMILESC.CC(C)(C)OC(=O)N1CC[C@@H](NC(=O)OCc2ccccc2)[C@@H](N=[N+]=[N-])C1.C[C@@H]1CN(C(=O)OC(C)(C)C)CC[C@H]1NC(=O)OCc1ccccc1.[N-]=[N+]=[N-].[Na+]
InChIInChI=1S/C19H28N2O4.C18H25N5O4.CH4.N3.Na/c1-14-12-21(18(23)25-19(2,3)4)11-10-16(14)20-17(22)24-13-15-8-6-5-7-9-15;1-18(2,3)27-17(25)23-10-9-14(15(11-23)21-22-19)20-16(24)26-12-13-7-5-4-6-8-13;;1-3-2;/h5-9,14,16H,10-13H2,1-4H3,(H,20,22);4-8,14-15H,9-12H2,1-3H3,(H,20,24);1H4;;/q;;;-1;+1/t14-,16-;14-,15+;;;/m11.../s1
InChIKeyXWJHIAOZLRVBQE-BCEFGBCESA-N
XLogP5.67
TPSA243.20 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500804.93
LogP ≤ 55.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze sodium;tert-butyl (3S,4R)-3-azido-4-(phenylmethoxycarbonylamino)piperidine-1-carboxylate;tert-butyl (3R,4R)-3-methyl-4-(phenylmethoxycarbonylamino)piperidine-1-carboxylate;methane;azide with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl (3R,4S)-3-azido-4-(phenylmethoxycarbonylamino)piperidine-1-carboxylate
CID 131736927
2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(phenylmethoxycarbonylamino)piperidin-3-yl]acetic acid
CID 165498196
benzyl (3R,4R)-4-azido-3-methylpiperidine-1-carboxylate
CID 59382935
benzyl (4S)-3-isocyanato-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate
CID 139448708
tert-butyl (3R,4S,5S)-3-azido-5-fluoro-4-phenylmethoxyazepane-1-carboxylate
CID 102314908
tert-butyl 4-(phenylmethoxycarbonylamino)-3-(2-trimethylsilylethoxycarbonylamino)piperidine-1-carboxylate
CID 140672940
tert-butyl (4aS,6R,7aR)-6-(phenylmethoxycarbonylamino)-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridine-2-carboxylate
CID 70371401
tert-butyl (3S,4S)-3-azido-4-phenylmethoxypyrrolidine-1-carboxylate
CID 71242971
(3R,4S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(phenylmethoxycarbonylamino)piperidine-1-carboxylic acid
CID 91321164
benzyl 3-azido-4-hydroxypiperidine-1-carboxylate
CID 59455704
tert-butyl 3-fluoro-4-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylate
CID 83853939
tert-butyl (3R,4R)-3-ethyl-4-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylate
CID 168786450

Frequently Asked Questions

What is the IUPAC name of sodium;tert-butyl (3S,4R)-3-azido-4-(phenylmethoxycarbonylamino)piperidine-1-carboxylate;tert-butyl (3R,4R)-3-methyl-4-(phenylmethoxycarbonylamino)piperidine-1-carboxylate;methane;azide?
The IUPAC name of sodium;tert-butyl (3S,4R)-3-azido-4-(phenylmethoxycarbonylamino)piperidine-1-carboxylate;tert-butyl (3R,4R)-3-methyl-4-(phenylmethoxycarbonylamino)piperidine-1-carboxylate;methane;azide (CID 158163822) is sodium;tert-butyl (3S,4R)-3-azido-4-(phenylmethoxycarbonylamino)piperidine-1-carboxylate;tert-butyl (3R,4R)-3-methyl-4-(phenylmethoxycarbonylamino)piperidine-1-carboxylate;methane;azide.
What is the SMILES notation for sodium;tert-butyl (3S,4R)-3-azido-4-(phenylmethoxycarbonylamino)piperidine-1-carboxylate;tert-butyl (3R,4R)-3-methyl-4-(phenylmethoxycarbonylamino)piperidine-1-carboxylate;methane;azide?
The canonical SMILES for sodium;tert-butyl (3S,4R)-3-azido-4-(phenylmethoxycarbonylamino)piperidine-1-carboxylate;tert-butyl (3R,4R)-3-methyl-4-(phenylmethoxycarbonylamino)piperidine-1-carboxylate;methane;azide is C.CC(C)(C)OC(=O)N1CC[C@@H](NC(=O)OCc2ccccc2)[C@@H](N=[N+]=[N-])C1.C[C@@H]1CN(C(=O)OC(C)(C)C)CC[C@H]1NC(=O)OCc1ccccc1.[N-]=[N+]=[N-].[Na+].
What is the InChIKey of sodium;tert-butyl (3S,4R)-3-azido-4-(phenylmethoxycarbonylamino)piperidine-1-carboxylate;tert-butyl (3R,4R)-3-methyl-4-(phenylmethoxycarbonylamino)piperidine-1-carboxylate;methane;azide?
The InChIKey is XWJHIAOZLRVBQE-BCEFGBCESA-N. The full InChI is InChI=1S/C19H28N2O4.C18H25N5O4.CH4.N3.Na/c1-14-12-21(18(23)25-19(2,3)4)11-10-16(14)20-17(22)24-13-15-8-6-5-7-9-15;1-18(2,3)27-17(25)23-10-9-14(15(11-23)21-22-19)20-16(24)26-12-13-7-5-4-6-8-13;;1-3-2;/h5-9,14,16H,10-13H2,1-4H3,(H,20,22);4-8,14-15H,9-12H2,1-3H3,(H,20,24);1H4;;/q;;;-1;+1/t14-,16-;14-,15+;;;/m11.../s1.
What are the key properties of sodium;tert-butyl (3S,4R)-3-azido-4-(phenylmethoxycarbonylamino)piperidine-1-carboxylate;tert-butyl (3R,4R)-3-methyl-4-(phenylmethoxycarbonylamino)piperidine-1-carboxylate;methane;azide?
sodium;tert-butyl (3S,4R)-3-azido-4-(phenylmethoxycarbonylamino)piperidine-1-carboxylate;tert-butyl (3R,4R)-3-methyl-4-(phenylmethoxycarbonylamino)piperidine-1-carboxylate;methane;azide has a molecular weight of 804.93 g/mol, XLogP of 5.67, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;tert-butyl (3S,4R)-3-azido-4-(phenylmethoxycarbonylamino)piperidine-1-carboxylate;tert-butyl (3R,4R)-3-methyl-4-(phenylmethoxycarbonylamino)piperidine-1-carboxylate;methane;azide is sourced from PubChem (CID 158163822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).