[(1S,3R,4S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(phenylmethoxycarbonylamino)cyclohexyl] formate

C20H28N2O6 — CID 87623364

IUPAC[(1S,3R,4S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(phenylmethoxycarbonylamino)cyclohexyl] formate
SMILESCC(C)(C)OC(=O)N[C@@H]1C[C@@H](OC=O)CC[C@@H]1NC(=O)OCc1ccccc1
InChIInChI=1S/C20H28N2O6/c1-20(2,3)28-19(25)22-17-11-15(27-13-23)9-10-16(17)21-18(24)26-12-14-7-5-4-6-8-14/h4-8,13,15-17H,9-12H2,1-3H3,(H,21,24)(H,22,25)/t15-,16-,17+/m0/s1
InChIKeyNXJUYRLENAUYDT-YESZJQIVSA-N
MW392.45 g/mol
LogP2.90
Rot. Bonds6

About [(1S,3R,4S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(phenylmethoxycarbonylamino)cyclohexyl] formate

[(1S,3R,4S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(phenylmethoxycarbonylamino)cyclohexyl] formate (PubChem CID 87623364) has the molecular formula C20H28N2O6 and a molecular weight of 392.45 g/mol. Its IUPAC name is [(1S,3R,4S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(phenylmethoxycarbonylamino)cyclohexyl] formate.

Molecular Properties

Compound Name[(1S,3R,4S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(phenylmethoxycarbonylamino)cyclohexyl] formate
PubChem CID87623364
Molecular FormulaC20H28N2O6
Molecular Weight392.45 g/mol
Exact Mass392.19
IUPAC Name[(1S,3R,4S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(phenylmethoxycarbonylamino)cyclohexyl] formate
SMILESCC(C)(C)OC(=O)N[C@@H]1C[C@@H](OC=O)CC[C@@H]1NC(=O)OCc1ccccc1
InChIInChI=1S/C20H28N2O6/c1-20(2,3)28-19(25)22-17-11-15(27-13-23)9-10-16(17)21-18(24)26-12-14-7-5-4-6-8-14/h4-8,13,15-17H,9-12H2,1-3H3,(H,21,24)(H,22,25)/t15-,16-,17+/m0/s1
InChIKeyNXJUYRLENAUYDT-YESZJQIVSA-N
XLogP2.90
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.45
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze [(1S,3R,4S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(phenylmethoxycarbonylamino)cyclohexyl] formate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylate
CID 76528970
benzyl N-[(1S,2R,4R)-2-formyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate
CID 89152374
[(1S,3S)-3-(phenylmethoxycarbonylamino)cyclopentyl] formate
CID 86744910
benzyl N-[(3S,4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-3-yl]carbamate
CID 86648783
benzyl N-[(4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-3-yl]carbamate
CID 134454025
benzyl N-[(3S,4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-3-yl]carbamate
CID 121422057
cis-tert-butyl (1S,2R)-2-[[(1S,2R)-2-(phenylmethoxycarbonylamino)cyclobutanecarbonyl]amino]cyclobutane-1-carboxylate
CID 11654280
benzyl N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(methylsulfonylmethyl)cyclohexyl]carbamate
CID 69285763
benzyl N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(1,3,4-oxadiazol-2-yl)cyclohexyl]carbamate
CID 68591844
(3R,4S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(phenylmethoxycarbonylamino)piperidine-1-carboxylic acid
CID 91321164
benzyl N-[2-(1-hydroxyethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate
CID 68765592
benzyl N-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]cyclohexyl]carbamate
CID 68827567

Frequently Asked Questions

What is the IUPAC name of [(1S,3R,4S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(phenylmethoxycarbonylamino)cyclohexyl] formate?
The IUPAC name of [(1S,3R,4S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(phenylmethoxycarbonylamino)cyclohexyl] formate (CID 87623364) is [(1S,3R,4S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(phenylmethoxycarbonylamino)cyclohexyl] formate.
What is the SMILES notation for [(1S,3R,4S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(phenylmethoxycarbonylamino)cyclohexyl] formate?
The canonical SMILES for [(1S,3R,4S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(phenylmethoxycarbonylamino)cyclohexyl] formate is CC(C)(C)OC(=O)N[C@@H]1C[C@@H](OC=O)CC[C@@H]1NC(=O)OCc1ccccc1.
What is the InChIKey of [(1S,3R,4S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(phenylmethoxycarbonylamino)cyclohexyl] formate?
The InChIKey is NXJUYRLENAUYDT-YESZJQIVSA-N. The full InChI is InChI=1S/C20H28N2O6/c1-20(2,3)28-19(25)22-17-11-15(27-13-23)9-10-16(17)21-18(24)26-12-14-7-5-4-6-8-14/h4-8,13,15-17H,9-12H2,1-3H3,(H,21,24)(H,22,25)/t15-,16-,17+/m0/s1.
What are the key properties of [(1S,3R,4S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(phenylmethoxycarbonylamino)cyclohexyl] formate?
[(1S,3R,4S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(phenylmethoxycarbonylamino)cyclohexyl] formate has a molecular weight of 392.45 g/mol, XLogP of 2.90, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R,4S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(phenylmethoxycarbonylamino)cyclohexyl] formate is sourced from PubChem (CID 87623364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).