tert-butyl N-[1-(2-chlorophenyl)-2,3-dihydroxycyclopentyl]carbamate

C16H22ClNO4 — CID 139573264

IUPACtert-butyl N-[1-(2-chlorophenyl)-2,3-dihydroxycyclopentyl]carbamate
SMILESCC(C)(C)OC(=O)NC1(c2ccccc2Cl)CCC(O)C1O
InChIInChI=1S/C16H22ClNO4/c1-15(2,3)22-14(21)18-16(9-8-12(19)13(16)20)10-6-4-5-7-11(10)17/h4-7,12-13,19-20H,8-9H2,1-3H3,(H,18,21)
InChIKeyPTFCNTBZACBBQV-UHFFFAOYSA-N
MW327.81 g/mol
LogP2.58
Rot. Bonds2

About tert-butyl N-[1-(2-chlorophenyl)-2,3-dihydroxycyclopentyl]carbamate

tert-butyl N-[1-(2-chlorophenyl)-2,3-dihydroxycyclopentyl]carbamate (PubChem CID 139573264) has the molecular formula C16H22ClNO4 and a molecular weight of 327.81 g/mol. Its IUPAC name is tert-butyl N-[1-(2-chlorophenyl)-2,3-dihydroxycyclopentyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(2-chlorophenyl)-2,3-dihydroxycyclopentyl]carbamate
PubChem CID139573264
Molecular FormulaC16H22ClNO4
Molecular Weight327.81 g/mol
Exact Mass327.12
IUPAC Nametert-butyl N-[1-(2-chlorophenyl)-2,3-dihydroxycyclopentyl]carbamate
SMILESCC(C)(C)OC(=O)NC1(c2ccccc2Cl)CCC(O)C1O
InChIInChI=1S/C16H22ClNO4/c1-15(2,3)22-14(21)18-16(9-8-12(19)13(16)20)10-6-4-5-7-11(10)17/h4-7,12-13,19-20H,8-9H2,1-3H3,(H,18,21)
InChIKeyPTFCNTBZACBBQV-UHFFFAOYSA-N
XLogP2.58
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.81
LogP ≤ 52.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[(3R)-1-(2-chlorophenyl)-3-hydroxy-2-oxocyclohexyl]carbamate
CID 146605293
tert-butyl N-[(1R,4R)-1-(2-chlorophenyl)-4-hydroxy-2-oxocyclohexyl]carbamate
CID 138976932
tert-butyl N-[(1R,4S)-1-(2-chlorophenyl)-4-hydroxy-2-oxocyclohexyl]carbamate
CID 169028242
tert-butyl N-[1-(2-chlorophenyl)-3-methoxy-2-oxocyclohexyl]carbamate
CID 166069954
tert-butyl N-[(1R,5S)-1-(2-chlorophenyl)-5-hydroxy-2-oxocyclohex-3-en-1-yl]carbamate
CID 138977677
tert-butyl N-[[2-(2-chlorophenyl)pyrrolidin-2-yl]methyl]carbamate
CID 115059198
tert-butyl N-[3-(2-fluorophenyl)-2-(hydroxymethyl)oxolan-3-yl]carbamate
CID 123503742
[(1S,3R)-3-(2-chlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxocyclohexyl] 4-nitrobenzoate
CID 130471248
1-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydroindene-1-carboxylic acid
CID 2733195
tert-butyl N-[1-(4-chloro-3-pyridinyl)cyclopropyl]carbamate
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trans-methyl (1R,2S)-2-benzyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutane-1-carboxylate
CID 129418493
tert-butyl N-(2-chlorobenzoyl)carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(2-chlorophenyl)-2,3-dihydroxycyclopentyl]carbamate?
The IUPAC name of tert-butyl N-[1-(2-chlorophenyl)-2,3-dihydroxycyclopentyl]carbamate (CID 139573264) is tert-butyl N-[1-(2-chlorophenyl)-2,3-dihydroxycyclopentyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(2-chlorophenyl)-2,3-dihydroxycyclopentyl]carbamate?
The canonical SMILES for tert-butyl N-[1-(2-chlorophenyl)-2,3-dihydroxycyclopentyl]carbamate is CC(C)(C)OC(=O)NC1(c2ccccc2Cl)CCC(O)C1O.
What is the InChIKey of tert-butyl N-[1-(2-chlorophenyl)-2,3-dihydroxycyclopentyl]carbamate?
The InChIKey is PTFCNTBZACBBQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClNO4/c1-15(2,3)22-14(21)18-16(9-8-12(19)13(16)20)10-6-4-5-7-11(10)17/h4-7,12-13,19-20H,8-9H2,1-3H3,(H,18,21).
What are the key properties of tert-butyl N-[1-(2-chlorophenyl)-2,3-dihydroxycyclopentyl]carbamate?
tert-butyl N-[1-(2-chlorophenyl)-2,3-dihydroxycyclopentyl]carbamate has a molecular weight of 327.81 g/mol, XLogP of 2.58, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(2-chlorophenyl)-2,3-dihydroxycyclopentyl]carbamate is sourced from PubChem (CID 139573264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).