methyl (1R,2R,4S,5S)-5-azido-2,4-bis[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylate

C18H31N5O6 — CID 101494409

IUPACmethyl (1R,2R,4S,5S)-5-azido-2,4-bis[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H](N=[N+]=[N-])[C@@H](NC(=O)OC(C)(C)C)C[C@H]1NC(=O)OC(C)(C)C
InChIInChI=1S/C18H31N5O6/c1-17(2,3)28-15(25)20-11-9-12(21-16(26)29-18(4,5)6)13(22-23-19)8-10(11)14(24)27-7/h10-13H,8-9H2,1-7H3,(H,20,25)(H,21,26)/t10-,11-,12+,13+/m1/s1
InChIKeyTUVHPFQSOAXTEP-NDBYEHHHSA-N
MW413.48 g/mol
LogP3.03
Rot. Bonds4

About methyl (1R,2R,4S,5S)-5-azido-2,4-bis[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylate

methyl (1R,2R,4S,5S)-5-azido-2,4-bis[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylate (PubChem CID 101494409) has the molecular formula C18H31N5O6 and a molecular weight of 413.48 g/mol. Its IUPAC name is methyl (1R,2R,4S,5S)-5-azido-2,4-bis[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2R,4S,5S)-5-azido-2,4-bis[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylate
PubChem CID101494409
Molecular FormulaC18H31N5O6
Molecular Weight413.48 g/mol
Exact Mass413.23
IUPAC Namemethyl (1R,2R,4S,5S)-5-azido-2,4-bis[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H](N=[N+]=[N-])[C@@H](NC(=O)OC(C)(C)C)C[C@H]1NC(=O)OC(C)(C)C
InChIInChI=1S/C18H31N5O6/c1-17(2,3)28-15(25)20-11-9-12(21-16(26)29-18(4,5)6)13(22-23-19)8-10(11)14(24)27-7/h10-13H,8-9H2,1-7H3,(H,20,25)(H,21,26)/t10-,11-,12+,13+/m1/s1
InChIKeyTUVHPFQSOAXTEP-NDBYEHHHSA-N
XLogP3.03
TPSA151.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.48
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 methyl (1R,2R,4S,5S)-5-azido-2,4-bis[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
(1R,3S,4S)-3-azido-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylic acid
CID 58822143
cis-ethyl (1R,3S)-4-azido-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylate
CID 129265116
ethyl (1S,3R,4S)-4-azido-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylate
CID 57416168
tert-butyl N-[(1R,2S,5R)-2-azido-5-(dimethylcarbamoyl)cyclohexyl]carbamate
CID 124647327
(1R,2S,4S)-4-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylic acid;methyl (1R,2S,4S)-4-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate
CID 157480163
ethyl (1S,2R,3R,4R)-4-azido-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate
CID 23658907
cis-methyl (1S,2R)-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylate
CID 57132586
tert-butyl N-[(1S,2R,3S,5S)-2-azido-3-bicyclo[3.1.0]hexanyl]carbamate
CID 121422157
methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylate
CID 20614154
trans-methyl (1R,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate
CID 11287994

Frequently Asked Questions

What is the IUPAC name of methyl (1R,2R,4S,5S)-5-azido-2,4-bis[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylate?
The IUPAC name of methyl (1R,2R,4S,5S)-5-azido-2,4-bis[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylate (CID 101494409) is methyl (1R,2R,4S,5S)-5-azido-2,4-bis[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl (1R,2R,4S,5S)-5-azido-2,4-bis[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylate?
The canonical SMILES for methyl (1R,2R,4S,5S)-5-azido-2,4-bis[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylate is COC(=O)[C@@H]1C[C@H](N=[N+]=[N-])[C@@H](NC(=O)OC(C)(C)C)C[C@H]1NC(=O)OC(C)(C)C.
What is the InChIKey of methyl (1R,2R,4S,5S)-5-azido-2,4-bis[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylate?
The InChIKey is TUVHPFQSOAXTEP-NDBYEHHHSA-N. The full InChI is InChI=1S/C18H31N5O6/c1-17(2,3)28-15(25)20-11-9-12(21-16(26)29-18(4,5)6)13(22-23-19)8-10(11)14(24)27-7/h10-13H,8-9H2,1-7H3,(H,20,25)(H,21,26)/t10-,11-,12+,13+/m1/s1.
What are the key properties of methyl (1R,2R,4S,5S)-5-azido-2,4-bis[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylate?
methyl (1R,2R,4S,5S)-5-azido-2,4-bis[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylate has a molecular weight of 413.48 g/mol, XLogP of 3.03, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2R,4S,5S)-5-azido-2,4-bis[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylate is sourced from PubChem (CID 101494409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).