tert-butyl (3R,4S)-3-azido-4-(phenylmethoxycarbonylamino)piperidine-1-carboxylate

C18H25N5O4 — CID 131736927

IUPACtert-butyl (3R,4S)-3-azido-4-(phenylmethoxycarbonylamino)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](NC(=O)OCc2ccccc2)[C@H](N=[N+]=[N-])C1
InChIInChI=1S/C18H25N5O4/c1-18(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/h4-8,14-15H,9-12H2,1-3H3,(H,20,24)/t14-,15+/m0/s1
InChIKeyNYOGNFGAOMCBNB-LSDHHAIUSA-N
MW375.43 g/mol
LogP3.60
Rot. Bonds4

About tert-butyl (3R,4S)-3-azido-4-(phenylmethoxycarbonylamino)piperidine-1-carboxylate

tert-butyl (3R,4S)-3-azido-4-(phenylmethoxycarbonylamino)piperidine-1-carboxylate (PubChem CID 131736927) has the molecular formula C18H25N5O4 and a molecular weight of 375.43 g/mol. Its IUPAC name is tert-butyl (3R,4S)-3-azido-4-(phenylmethoxycarbonylamino)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R,4S)-3-azido-4-(phenylmethoxycarbonylamino)piperidine-1-carboxylate
PubChem CID131736927
Molecular FormulaC18H25N5O4
Molecular Weight375.43 g/mol
Exact Mass375.19
IUPAC Nametert-butyl (3R,4S)-3-azido-4-(phenylmethoxycarbonylamino)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](NC(=O)OCc2ccccc2)[C@H](N=[N+]=[N-])C1
InChIInChI=1S/C18H25N5O4/c1-18(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/h4-8,14-15H,9-12H2,1-3H3,(H,20,24)/t14-,15+/m0/s1
InChIKeyNYOGNFGAOMCBNB-LSDHHAIUSA-N
XLogP3.60
TPSA116.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', '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'}

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Related Compounds

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
2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(phenylmethoxycarbonylamino)piperidin-3-yl]acetic acid
CID 165498196
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
benzyl (4S)-3-isocyanato-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate
CID 139448708
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 (3R,4R)-4-azido-3-methylpiperidine-1-carboxylate
CID 59382935
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 tert-butyl (3R,4S)-3-azido-4-(phenylmethoxycarbonylamino)piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R,4S)-3-azido-4-(phenylmethoxycarbonylamino)piperidine-1-carboxylate (CID 131736927) is tert-butyl (3R,4S)-3-azido-4-(phenylmethoxycarbonylamino)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R,4S)-3-azido-4-(phenylmethoxycarbonylamino)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R,4S)-3-azido-4-(phenylmethoxycarbonylamino)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@H](NC(=O)OCc2ccccc2)[C@H](N=[N+]=[N-])C1.
What is the InChIKey of tert-butyl (3R,4S)-3-azido-4-(phenylmethoxycarbonylamino)piperidine-1-carboxylate?
The InChIKey is NYOGNFGAOMCBNB-LSDHHAIUSA-N. The full InChI is InChI=1S/C18H25N5O4/c1-18(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/h4-8,14-15H,9-12H2,1-3H3,(H,20,24)/t14-,15+/m0/s1.
What are the key properties of tert-butyl (3R,4S)-3-azido-4-(phenylmethoxycarbonylamino)piperidine-1-carboxylate?
tert-butyl (3R,4S)-3-azido-4-(phenylmethoxycarbonylamino)piperidine-1-carboxylate has a molecular weight of 375.43 g/mol, XLogP of 3.60, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,4S)-3-azido-4-(phenylmethoxycarbonylamino)piperidine-1-carboxylate is sourced from PubChem (CID 131736927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).