benzyl N-[(1R,3R,4S)-3,4-dihydroxycyclohexyl]-N-methylcarbamate

C15H21NO4 — CID 67475983

IUPACbenzyl N-[(1R,3R,4S)-3,4-dihydroxycyclohexyl]-N-methylcarbamate
SMILESCN(C(=O)OCc1ccccc1)[C@@H]1CC[C@H](O)[C@H](O)C1
InChIInChI=1S/C15H21NO4/c1-16(12-7-8-13(17)14(18)9-12)15(19)20-10-11-5-3-2-4-6-11/h2-6,12-14,17-18H,7-10H2,1H3/t12-,13+,14-/m1/s1
InChIKeyBXLOOHRDMNTTFB-HZSPNIEDSA-N
MW279.34 g/mol
LogP1.53
Rot. Bonds3

About benzyl N-[(1R,3R,4S)-3,4-dihydroxycyclohexyl]-N-methylcarbamate

benzyl N-[(1R,3R,4S)-3,4-dihydroxycyclohexyl]-N-methylcarbamate (PubChem CID 67475983) has the molecular formula C15H21NO4 and a molecular weight of 279.34 g/mol. Its IUPAC name is benzyl N-[(1R,3R,4S)-3,4-dihydroxycyclohexyl]-N-methylcarbamate.

Molecular Properties

Compound Namebenzyl N-[(1R,3R,4S)-3,4-dihydroxycyclohexyl]-N-methylcarbamate
PubChem CID67475983
Molecular FormulaC15H21NO4
Molecular Weight279.34 g/mol
Exact Mass279.15
IUPAC Namebenzyl N-[(1R,3R,4S)-3,4-dihydroxycyclohexyl]-N-methylcarbamate
SMILESCN(C(=O)OCc1ccccc1)[C@@H]1CC[C@H](O)[C@H](O)C1
InChIInChI=1S/C15H21NO4/c1-16(12-7-8-13(17)14(18)9-12)15(19)20-10-11-5-3-2-4-6-11/h2-6,12-14,17-18H,7-10H2,1H3/t12-,13+,14-/m1/s1
InChIKeyBXLOOHRDMNTTFB-HZSPNIEDSA-N
XLogP1.53
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl N-[(3S)-3,4-dihydroxycyclopentyl]-N-methylcarbamate
CID 144529181
benzyl N-(4-aminocyclohexyl)-N-methylcarbamate
CID 91599052
benzyl N-(3-aminocyclohexyl)-N-methylcarbamate
CID 138114146
benzyl N-(4-chlorosulfinylcyclohexyl)-N-methylcarbamate
CID 155061465
bis(benzyl N-[(3aR,5R,7aR)-2-methyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl]-N-methylcarbamate);benzyl N-cyclohex-3-en-1-yl-N-methylcarbamate;benzyl N-[(1R,3R,4R)-3,4-dihydroxycyclohexyl]-N-methylcarbamate;benzyl N-methyl-N-(7-oxabicyclo[4.1.0]heptan-3-yl)carbamate;hydron;methane
CID 158666307
benzyl N-[(3R,5R)-5-hydroxypiperidin-3-yl]-N-methylcarbamate
CID 129231388
benzyl N-methyl-N-[4-(2-oxoethyl)cyclohexyl]carbamate
CID 86589723
benzyl N-[4-[(2-aminoacetyl)amino]cyclohexyl]-N-methylcarbamate
CID 66566678
benzyl N-methyl-N-piperidin-4-ylcarbamate;2,2,2-trifluoroacetic acid
CID 118077491
benzyl N-methyl-N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate
CID 91361033
benzyl N-cyclopropyl-N-propylcarbamate
CID 130159300
benzene;benzyl N-methyl-N-[3-[[4-(3-phenylpropyl)piperidin-1-yl]methyl]cyclopentyl]carbamate
CID 142032996

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(1R,3R,4S)-3,4-dihydroxycyclohexyl]-N-methylcarbamate?
The IUPAC name of benzyl N-[(1R,3R,4S)-3,4-dihydroxycyclohexyl]-N-methylcarbamate (CID 67475983) is benzyl N-[(1R,3R,4S)-3,4-dihydroxycyclohexyl]-N-methylcarbamate.
What is the SMILES notation for benzyl N-[(1R,3R,4S)-3,4-dihydroxycyclohexyl]-N-methylcarbamate?
The canonical SMILES for benzyl N-[(1R,3R,4S)-3,4-dihydroxycyclohexyl]-N-methylcarbamate is CN(C(=O)OCc1ccccc1)[C@@H]1CC[C@H](O)[C@H](O)C1.
What is the InChIKey of benzyl N-[(1R,3R,4S)-3,4-dihydroxycyclohexyl]-N-methylcarbamate?
The InChIKey is BXLOOHRDMNTTFB-HZSPNIEDSA-N. The full InChI is InChI=1S/C15H21NO4/c1-16(12-7-8-13(17)14(18)9-12)15(19)20-10-11-5-3-2-4-6-11/h2-6,12-14,17-18H,7-10H2,1H3/t12-,13+,14-/m1/s1.
What are the key properties of benzyl N-[(1R,3R,4S)-3,4-dihydroxycyclohexyl]-N-methylcarbamate?
benzyl N-[(1R,3R,4S)-3,4-dihydroxycyclohexyl]-N-methylcarbamate has a molecular weight of 279.34 g/mol, XLogP of 1.53, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(1R,3R,4S)-3,4-dihydroxycyclohexyl]-N-methylcarbamate is sourced from PubChem (CID 67475983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).