benzyl N-[2-[[1-[(1R,2S)-2-hydroxycyclohexyl]piperidin-4-yl]amino]-2-oxoethyl]carbamate

C21H31N3O4 — CID 97235279

IUPACbenzyl N-[2-[[1-[(1R,2S)-2-hydroxycyclohexyl]piperidin-4-yl]amino]-2-oxoethyl]carbamate
SMILESO=C(CNC(=O)OCc1ccccc1)NC1CCN([C@@H]2CCCC[C@@H]2O)CC1
InChIInChI=1S/C21H31N3O4/c25-19-9-5-4-8-18(19)24-12-10-17(11-13-24)23-20(26)14-22-21(27)28-15-16-6-2-1-3-7-16/h1-3,6-7,17-19,25H,4-5,8-15H2,(H,22,27)(H,23,26)/t18-,19+/m1/s1
InChIKeyWEHUSYQPISHXAH-MOPGFXCFSA-N
MW389.50 g/mol
LogP1.80
Rot. Bonds6

About benzyl N-[2-[[1-[(1R,2S)-2-hydroxycyclohexyl]piperidin-4-yl]amino]-2-oxoethyl]carbamate

benzyl N-[2-[[1-[(1R,2S)-2-hydroxycyclohexyl]piperidin-4-yl]amino]-2-oxoethyl]carbamate (PubChem CID 97235279) has the molecular formula C21H31N3O4 and a molecular weight of 389.50 g/mol. Its IUPAC name is benzyl N-[2-[[1-[(1R,2S)-2-hydroxycyclohexyl]piperidin-4-yl]amino]-2-oxoethyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[2-[[1-[(1R,2S)-2-hydroxycyclohexyl]piperidin-4-yl]amino]-2-oxoethyl]carbamate
PubChem CID97235279
Molecular FormulaC21H31N3O4
Molecular Weight389.50 g/mol
Exact Mass389.23
IUPAC Namebenzyl N-[2-[[1-[(1R,2S)-2-hydroxycyclohexyl]piperidin-4-yl]amino]-2-oxoethyl]carbamate
SMILESO=C(CNC(=O)OCc1ccccc1)NC1CCN([C@@H]2CCCC[C@@H]2O)CC1
InChIInChI=1S/C21H31N3O4/c25-19-9-5-4-8-18(19)24-12-10-17(11-13-24)23-20(26)14-22-21(27)28-15-16-6-2-1-3-7-16/h1-3,6-7,17-19,25H,4-5,8-15H2,(H,22,27)(H,23,26)/t18-,19+/m1/s1
InChIKeyWEHUSYQPISHXAH-MOPGFXCFSA-N
XLogP1.80
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.50
LogP ≤ 51.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl N-[2-[(2,6-dihydroxycyclohexyl)amino]-2-oxoethyl]carbamate
CID 13338812
benzyl N-[(1S,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]carbamate
CID 11425456
benzyl N-cyclobutylcarbamate;carbonic acid
CID 66730699
benzyl N-(1-methylpiperidin-4-yl)carbamate;hydrochloride
CID 141061173
benzyl N-[2-oxo-2-[[(3S)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]amino]ethyl]carbamate
CID 99874839
2-[4-(phenylmethoxycarbonylamino)piperidin-1-yl]acetic acid
CID 66566868
N-[2-(cyclohexylamino)-2-oxoethyl]-2-phenylacetamide
CID 51160966
benzyl N-[(3S)-1-(oxetan-3-yl)pyrrolidin-3-yl]carbamate
CID 56965558
benzyl N-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]cyclohexyl]carbamate
CID 68827567
9H-fluoren-9-ylmethyl N-[2-(cycloheptylamino)-2-oxoethyl]carbamate
CID 170794400
benzyl N-[2-[[(2S)-2-cyclohexyl-2-hydroxypropyl]amino]-2-oxoethyl]carbamate
CID 124845856
benzyl N-(cyclopropylmethyl)carbamate
CID 53419264

Frequently Asked Questions

What is the IUPAC name of benzyl N-[2-[[1-[(1R,2S)-2-hydroxycyclohexyl]piperidin-4-yl]amino]-2-oxoethyl]carbamate?
The IUPAC name of benzyl N-[2-[[1-[(1R,2S)-2-hydroxycyclohexyl]piperidin-4-yl]amino]-2-oxoethyl]carbamate (CID 97235279) is benzyl N-[2-[[1-[(1R,2S)-2-hydroxycyclohexyl]piperidin-4-yl]amino]-2-oxoethyl]carbamate.
What is the SMILES notation for benzyl N-[2-[[1-[(1R,2S)-2-hydroxycyclohexyl]piperidin-4-yl]amino]-2-oxoethyl]carbamate?
The canonical SMILES for benzyl N-[2-[[1-[(1R,2S)-2-hydroxycyclohexyl]piperidin-4-yl]amino]-2-oxoethyl]carbamate is O=C(CNC(=O)OCc1ccccc1)NC1CCN([C@@H]2CCCC[C@@H]2O)CC1.
What is the InChIKey of benzyl N-[2-[[1-[(1R,2S)-2-hydroxycyclohexyl]piperidin-4-yl]amino]-2-oxoethyl]carbamate?
The InChIKey is WEHUSYQPISHXAH-MOPGFXCFSA-N. The full InChI is InChI=1S/C21H31N3O4/c25-19-9-5-4-8-18(19)24-12-10-17(11-13-24)23-20(26)14-22-21(27)28-15-16-6-2-1-3-7-16/h1-3,6-7,17-19,25H,4-5,8-15H2,(H,22,27)(H,23,26)/t18-,19+/m1/s1.
What are the key properties of benzyl N-[2-[[1-[(1R,2S)-2-hydroxycyclohexyl]piperidin-4-yl]amino]-2-oxoethyl]carbamate?
benzyl N-[2-[[1-[(1R,2S)-2-hydroxycyclohexyl]piperidin-4-yl]amino]-2-oxoethyl]carbamate has a molecular weight of 389.50 g/mol, XLogP of 1.80, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[2-[[1-[(1R,2S)-2-hydroxycyclohexyl]piperidin-4-yl]amino]-2-oxoethyl]carbamate is sourced from PubChem (CID 97235279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).