benzyl N-[2-[(2,6-dihydroxycyclohexyl)amino]-2-oxoethyl]carbamate

C16H22N2O5 — CID 13338812

IUPACbenzyl N-[2-[(2,6-dihydroxycyclohexyl)amino]-2-oxoethyl]carbamate
SMILESO=C(CNC(=O)OCc1ccccc1)NC1C(O)CCCC1O
InChIInChI=1S/C16H22N2O5/c19-12-7-4-8-13(20)15(12)18-14(21)9-17-16(22)23-10-11-5-2-1-3-6-11/h1-3,5-6,12-13,15,19-20H,4,7-10H2,(H,17,22)(H,18,21)
InChIKeyHFRBBNMCCCWWMJ-UHFFFAOYSA-N
MW322.36 g/mol
LogP0.30
Rot. Bonds5

About benzyl N-[2-[(2,6-dihydroxycyclohexyl)amino]-2-oxoethyl]carbamate

benzyl N-[2-[(2,6-dihydroxycyclohexyl)amino]-2-oxoethyl]carbamate (PubChem CID 13338812) has the molecular formula C16H22N2O5 and a molecular weight of 322.36 g/mol. Its IUPAC name is benzyl N-[2-[(2,6-dihydroxycyclohexyl)amino]-2-oxoethyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[2-[(2,6-dihydroxycyclohexyl)amino]-2-oxoethyl]carbamate
PubChem CID13338812
Molecular FormulaC16H22N2O5
Molecular Weight322.36 g/mol
Exact Mass322.15
IUPAC Namebenzyl N-[2-[(2,6-dihydroxycyclohexyl)amino]-2-oxoethyl]carbamate
SMILESO=C(CNC(=O)OCc1ccccc1)NC1C(O)CCCC1O
InChIInChI=1S/C16H22N2O5/c19-12-7-4-8-13(20)15(12)18-14(21)9-17-16(22)23-10-11-5-2-1-3-6-11/h1-3,5-6,12-13,15,19-20H,4,7-10H2,(H,17,22)(H,18,21)
InChIKeyHFRBBNMCCCWWMJ-UHFFFAOYSA-N
XLogP0.30
TPSA107.89 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 50.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl N-[2-[[1-[(1R,2S)-2-hydroxycyclohexyl]piperidin-4-yl]amino]-2-oxoethyl]carbamate
CID 97235279
benzyl N-[2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-2-oxoethyl]carbamate
CID 11449782
benzyl N-[(1S,2S,3S)-2,3-dihydroxycyclohexyl]carbamate
CID 57331884
benzyl N-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]cyclohexyl]carbamate
CID 68827567
benzyl N-(3-hydroxycyclohexyl)carbamate
CID 14476840
benzyl N-cyclobutylcarbamate;carbonic acid
CID 66730699
benzyl N-[2-[[(2S)-2-cyclohexyl-2-hydroxypropyl]amino]-2-oxoethyl]carbamate
CID 124845856
benzyl N-(cyclopropylmethyl)carbamate
CID 53419264
benzyl N-(2-amino-2-oxoethyl)carbamate
CID 69459510
benzyl N-[(4-aminocyclohexyl)methyl]carbamate
CID 59845659
benzyl N-(2-cyclobutyl-2-hydroxyethyl)carbamate
CID 131198455
1-[[2-(phenylmethoxycarbonylamino)acetyl]amino]cyclopropane-1-carboxylic acid
CID 169041659

Frequently Asked Questions

What is the IUPAC name of benzyl N-[2-[(2,6-dihydroxycyclohexyl)amino]-2-oxoethyl]carbamate?
The IUPAC name of benzyl N-[2-[(2,6-dihydroxycyclohexyl)amino]-2-oxoethyl]carbamate (CID 13338812) is benzyl N-[2-[(2,6-dihydroxycyclohexyl)amino]-2-oxoethyl]carbamate.
What is the SMILES notation for benzyl N-[2-[(2,6-dihydroxycyclohexyl)amino]-2-oxoethyl]carbamate?
The canonical SMILES for benzyl N-[2-[(2,6-dihydroxycyclohexyl)amino]-2-oxoethyl]carbamate is O=C(CNC(=O)OCc1ccccc1)NC1C(O)CCCC1O.
What is the InChIKey of benzyl N-[2-[(2,6-dihydroxycyclohexyl)amino]-2-oxoethyl]carbamate?
The InChIKey is HFRBBNMCCCWWMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O5/c19-12-7-4-8-13(20)15(12)18-14(21)9-17-16(22)23-10-11-5-2-1-3-6-11/h1-3,5-6,12-13,15,19-20H,4,7-10H2,(H,17,22)(H,18,21).
What are the key properties of benzyl N-[2-[(2,6-dihydroxycyclohexyl)amino]-2-oxoethyl]carbamate?
benzyl N-[2-[(2,6-dihydroxycyclohexyl)amino]-2-oxoethyl]carbamate has a molecular weight of 322.36 g/mol, XLogP of 0.30, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[2-[(2,6-dihydroxycyclohexyl)amino]-2-oxoethyl]carbamate is sourced from PubChem (CID 13338812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).