tert-butyl N-[(2S,5R)-5-methoxy-2-(phenylmethoxycarbonylamino)cyclohexyl]-N-methylcarbamate

C21H32N2O5 — CID 91379504

IUPACtert-butyl N-[(2S,5R)-5-methoxy-2-(phenylmethoxycarbonylamino)cyclohexyl]-N-methylcarbamate
SMILESCO[C@@H]1CC[C@H](NC(=O)OCc2ccccc2)C(N(C)C(=O)OC(C)(C)C)C1
InChIInChI=1S/C21H32N2O5/c1-21(2,3)28-20(25)23(4)18-13-16(26-5)11-12-17(18)22-19(24)27-14-15-9-7-6-8-10-15/h6-10,16-18H,11-14H2,1-5H3,(H,22,24)/t16-,17+,18?/m1/s1
InChIKeyFUEVMQAFCQYIFA-DVKDBIPTSA-N
MW392.50 g/mol
LogP3.72
Rot. Bonds5

About tert-butyl N-[(2S,5R)-5-methoxy-2-(phenylmethoxycarbonylamino)cyclohexyl]-N-methylcarbamate

tert-butyl N-[(2S,5R)-5-methoxy-2-(phenylmethoxycarbonylamino)cyclohexyl]-N-methylcarbamate (PubChem CID 91379504) has the molecular formula C21H32N2O5 and a molecular weight of 392.50 g/mol. Its IUPAC name is tert-butyl N-[(2S,5R)-5-methoxy-2-(phenylmethoxycarbonylamino)cyclohexyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S,5R)-5-methoxy-2-(phenylmethoxycarbonylamino)cyclohexyl]-N-methylcarbamate
PubChem CID91379504
Molecular FormulaC21H32N2O5
Molecular Weight392.50 g/mol
Exact Mass392.23
IUPAC Nametert-butyl N-[(2S,5R)-5-methoxy-2-(phenylmethoxycarbonylamino)cyclohexyl]-N-methylcarbamate
SMILESCO[C@@H]1CC[C@H](NC(=O)OCc2ccccc2)C(N(C)C(=O)OC(C)(C)C)C1
InChIInChI=1S/C21H32N2O5/c1-21(2,3)28-20(25)23(4)18-13-16(26-5)11-12-17(18)22-19(24)27-14-15-9-7-6-8-10-15/h6-10,16-18H,11-14H2,1-5H3,(H,22,24)/t16-,17+,18?/m1/s1
InChIKeyFUEVMQAFCQYIFA-DVKDBIPTSA-N
XLogP3.72
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.50
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[(2S,5R)-5-methoxy-2-(phenylmethoxycarbonylamino)cyclohexyl]-N-methylcarbamate with MolForge

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Related Compounds

benzyl N-[(1R,3S,4S)-3-hydroxy-4-(methylamino)cyclopentyl]carbamate;tert-butyl N-[(1S,2S,4R)-2-hydroxy-4-(phenylmethoxycarbonylamino)cyclopentyl]-N-methylcarbamate
CID 158931649
[(1S,3R,4S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(phenylmethoxycarbonylamino)cyclohexyl] formate
CID 87623364
cis-tert-butyl (1S,2R)-2-[[(1S,2R)-2-(phenylmethoxycarbonylamino)cyclobutanecarbonyl]amino]cyclobutane-1-carboxylate
CID 11654280
benzyl N-[(1S,2R,4R)-2-formyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate
CID 89152374
benzyl N-methyl-N-[2-(phenylmethoxycarbonylamino)cyclohexyl]carbamate;benzyl N-[2-(phenylmethoxycarbonylamino)cyclohexyl]carbamate;ditert-butyl carbonate;N,N-dimethylpyridin-4-amine
CID 90819727
ethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylate
CID 76528970
benzyl N-[2-(dimethylamino)cyclopentyl]carbamate
CID 23349723
benzyl N-[(3S,4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-3-yl]carbamate
CID 86648783
benzyl N-[(1R,2R)-2-(phenylmethoxycarbonylamino)cyclopropyl]carbamate
CID 11859602
benzyl N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(methylsulfonylmethyl)cyclohexyl]carbamate
CID 69285763
benzyl N-[(3S,4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-3-yl]carbamate
CID 121422057
benzyl N-[(4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-3-yl]carbamate
CID 134454025

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S,5R)-5-methoxy-2-(phenylmethoxycarbonylamino)cyclohexyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[(2S,5R)-5-methoxy-2-(phenylmethoxycarbonylamino)cyclohexyl]-N-methylcarbamate (CID 91379504) is tert-butyl N-[(2S,5R)-5-methoxy-2-(phenylmethoxycarbonylamino)cyclohexyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[(2S,5R)-5-methoxy-2-(phenylmethoxycarbonylamino)cyclohexyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[(2S,5R)-5-methoxy-2-(phenylmethoxycarbonylamino)cyclohexyl]-N-methylcarbamate is CO[C@@H]1CC[C@H](NC(=O)OCc2ccccc2)C(N(C)C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl N-[(2S,5R)-5-methoxy-2-(phenylmethoxycarbonylamino)cyclohexyl]-N-methylcarbamate?
The InChIKey is FUEVMQAFCQYIFA-DVKDBIPTSA-N. The full InChI is InChI=1S/C21H32N2O5/c1-21(2,3)28-20(25)23(4)18-13-16(26-5)11-12-17(18)22-19(24)27-14-15-9-7-6-8-10-15/h6-10,16-18H,11-14H2,1-5H3,(H,22,24)/t16-,17+,18?/m1/s1.
What are the key properties of tert-butyl N-[(2S,5R)-5-methoxy-2-(phenylmethoxycarbonylamino)cyclohexyl]-N-methylcarbamate?
tert-butyl N-[(2S,5R)-5-methoxy-2-(phenylmethoxycarbonylamino)cyclohexyl]-N-methylcarbamate has a molecular weight of 392.50 g/mol, XLogP of 3.72, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S,5R)-5-methoxy-2-(phenylmethoxycarbonylamino)cyclohexyl]-N-methylcarbamate is sourced from PubChem (CID 91379504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).