ethyl (1S,3R,4S)-4-azido-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylate

C14H24N4O4 — CID 57416168

IUPACethyl (1S,3R,4S)-4-azido-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylate
SMILESCCOC(=O)[C@H]1CC[C@H](N=[N+]=[N-])[C@H](NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C14H24N4O4/c1-5-21-12(19)9-6-7-10(17-18-15)11(8-9)16-13(20)22-14(2,3)4/h9-11H,5-8H2,1-4H3,(H,16,20)/t9-,10-,11+/m0/s1
InChIKeyOWOOGVCCMVDZAA-GARJFASQSA-N
MW312.37 g/mol
LogP2.92
Rot. Bonds4

About ethyl (1S,3R,4S)-4-azido-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylate

ethyl (1S,3R,4S)-4-azido-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylate (PubChem CID 57416168) has the molecular formula C14H24N4O4 and a molecular weight of 312.37 g/mol. Its IUPAC name is ethyl (1S,3R,4S)-4-azido-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl (1S,3R,4S)-4-azido-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylate
PubChem CID57416168
Molecular FormulaC14H24N4O4
Molecular Weight312.37 g/mol
Exact Mass312.18
IUPAC Nameethyl (1S,3R,4S)-4-azido-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylate
SMILESCCOC(=O)[C@H]1CC[C@H](N=[N+]=[N-])[C@H](NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C14H24N4O4/c1-5-21-12(19)9-6-7-10(17-18-15)11(8-9)16-13(20)22-14(2,3)4/h9-11H,5-8H2,1-4H3,(H,16,20)/t9-,10-,11+/m0/s1
InChIKeyOWOOGVCCMVDZAA-GARJFASQSA-N
XLogP2.92
TPSA113.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 52.92
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'}

Analyze ethyl (1S,3R,4S)-4-azido-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylate with MolForge

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Related Compounds

cis-ethyl (1R,3S)-4-azido-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylate
CID 129265116
tert-butyl N-[(1R,2S,5R)-2-azido-5-(dimethylcarbamoyl)cyclohexyl]carbamate
CID 124647327
cis-(3S,4R)-3-azido-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylic acid
CID 170910638
ethyl (1S,2R,3R,4R)-4-azido-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate
CID 23658907
(1R,3S,4S)-3-azido-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylic acid
CID 58822143
cis-ethyl (3R,4S)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate
CID 153283100
cis-ethyl (1R,4S)-3-azido-4-hydroxycyclohexane-1-carboxylate
CID 129167727
methyl (1R,2R,4S,5S)-5-azido-2,4-bis[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylate
CID 101494409
tert-butyl N-(2-azido-4-hydroxycyclohexyl)carbamate
CID 151269227
bis(tert-butyl N-[(1R,2S,5S)-2-amino-5-(dimethylcarbamoyl)cyclohexyl]carbamate);tert-butyl N-[(1R,2S,5S)-2-azido-5-(dimethylcarbamoyl)cyclohexyl]carbamate;[(1R,2R,4S)-4-(dimethylcarbamoyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl] methanesulfonate;oxalic acid
CID 160533208
cis-ethyl (3S,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(trideuteriomethoxy)cyclopentane-1-carboxylate
CID 170581018
tris(tert-butyl N-[(1R,2S,5S)-2-amino-5-(dimethylcarbamoyl)cyclohexyl]carbamate);tert-butyl N-[(1R,2S,5S)-2-azido-5-(dimethylcarbamoyl)cyclohexyl]carbamate;[(1R,2R,4S)-4-(dimethylcarbamoyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl] methanesulfonate;oxalic acid;hydrate
CID 159014696

Frequently Asked Questions

What is the IUPAC name of ethyl (1S,3R,4S)-4-azido-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylate?
The IUPAC name of ethyl (1S,3R,4S)-4-azido-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylate (CID 57416168) is ethyl (1S,3R,4S)-4-azido-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylate.
What is the SMILES notation for ethyl (1S,3R,4S)-4-azido-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylate?
The canonical SMILES for ethyl (1S,3R,4S)-4-azido-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylate is CCOC(=O)[C@H]1CC[C@H](N=[N+]=[N-])[C@H](NC(=O)OC(C)(C)C)C1.
What is the InChIKey of ethyl (1S,3R,4S)-4-azido-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylate?
The InChIKey is OWOOGVCCMVDZAA-GARJFASQSA-N. The full InChI is InChI=1S/C14H24N4O4/c1-5-21-12(19)9-6-7-10(17-18-15)11(8-9)16-13(20)22-14(2,3)4/h9-11H,5-8H2,1-4H3,(H,16,20)/t9-,10-,11+/m0/s1.
What are the key properties of ethyl (1S,3R,4S)-4-azido-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylate?
ethyl (1S,3R,4S)-4-azido-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylate has a molecular weight of 312.37 g/mol, XLogP of 2.92, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,3R,4S)-4-azido-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylate is sourced from PubChem (CID 57416168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).