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

C12H20N4O4 — CID 58822143

IUPAC(1R,3S,4S)-3-azido-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylic acid
SMILESCC(C)(C)OC(=O)N[C@H]1CC[C@@H](C(=O)O)C[C@@H]1N=[N+]=[N-]
InChIInChI=1S/C12H20N4O4/c1-12(2,3)20-11(19)14-8-5-4-7(10(17)18)6-9(8)15-16-13/h7-9H,4-6H2,1-3H3,(H,14,19)(H,17,18)/t7-,8+,9+/m1/s1
InChIKeySXWPZEUMYLHCMN-VGMNWLOBSA-N
MW284.32 g/mol
LogP2.44
Rot. Bonds3

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

(1R,3S,4S)-3-azido-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylic acid (PubChem CID 58822143) has the molecular formula C12H20N4O4 and a molecular weight of 284.32 g/mol. Its IUPAC name is (1R,3S,4S)-3-azido-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name(1R,3S,4S)-3-azido-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylic acid
PubChem CID58822143
Molecular FormulaC12H20N4O4
Molecular Weight284.32 g/mol
Exact Mass284.15
IUPAC Name(1R,3S,4S)-3-azido-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylic acid
SMILESCC(C)(C)OC(=O)N[C@H]1CC[C@@H](C(=O)O)C[C@@H]1N=[N+]=[N-]
InChIInChI=1S/C12H20N4O4/c1-12(2,3)20-11(19)14-8-5-4-7(10(17)18)6-9(8)15-16-13/h7-9H,4-6H2,1-3H3,(H,14,19)(H,17,18)/t7-,8+,9+/m1/s1
InChIKeySXWPZEUMYLHCMN-VGMNWLOBSA-N
XLogP2.44
TPSA124.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.32
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

cis-(3S,4R)-3-azido-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylic acid
CID 170910638
tert-butyl N-(2-azido-4-hydroxycyclohexyl)carbamate
CID 151269227
tert-butyl N-[(1R,2S,5R)-2-azido-5-(dimethylcarbamoyl)cyclohexyl]carbamate
CID 124647327
ethyl (1S,3R,4S)-4-azido-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylate
CID 57416168
cis-ethyl (1R,3S)-4-azido-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylate
CID 129265116
methyl (1R,2R,4S,5S)-5-azido-2,4-bis[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylate
CID 101494409
trans-(3S,4S)-4-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylic acid
CID 70039647
3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylic acid
CID 83919551
tert-butyl N-[(1S,2R,3S,5S)-2-azido-3-bicyclo[3.1.0]hexanyl]carbamate
CID 121422157
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
tert-butyl N-[(1R,2R)-2-methylcyclopropyl]carbamate
CID 121309332
tert-butyl N-[(1R,2S,3S,4R)-2-azido-3-hydroxy-4-(hydroxymethyl)cyclopentyl]carbamate
CID 102168738

Frequently Asked Questions

What is the IUPAC name of (1R,3S,4S)-3-azido-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylic acid?
The IUPAC name of (1R,3S,4S)-3-azido-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylic acid (CID 58822143) is (1R,3S,4S)-3-azido-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for (1R,3S,4S)-3-azido-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylic acid?
The canonical SMILES for (1R,3S,4S)-3-azido-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylic acid is CC(C)(C)OC(=O)N[C@H]1CC[C@@H](C(=O)O)C[C@@H]1N=[N+]=[N-].
What is the InChIKey of (1R,3S,4S)-3-azido-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylic acid?
The InChIKey is SXWPZEUMYLHCMN-VGMNWLOBSA-N. The full InChI is InChI=1S/C12H20N4O4/c1-12(2,3)20-11(19)14-8-5-4-7(10(17)18)6-9(8)15-16-13/h7-9H,4-6H2,1-3H3,(H,14,19)(H,17,18)/t7-,8+,9+/m1/s1.
What are the key properties of (1R,3S,4S)-3-azido-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylic acid?
(1R,3S,4S)-3-azido-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylic acid has a molecular weight of 284.32 g/mol, XLogP of 2.44, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,4S)-3-azido-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 58822143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).