tert-butyl N-[(1R,5S)-1-(2-chlorophenyl)-5-hydroxy-2-oxocyclohex-3-en-1-yl]carbamate

C17H20ClNO4 — CID 138977677

IUPACtert-butyl N-[(1R,5S)-1-(2-chlorophenyl)-5-hydroxy-2-oxocyclohex-3-en-1-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@]1(c2ccccc2Cl)C[C@H](O)C=CC1=O
InChIInChI=1S/C17H20ClNO4/c1-16(2,3)23-15(22)19-17(10-11(20)8-9-14(17)21)12-6-4-5-7-13(12)18/h4-9,11,20H,10H2,1-3H3,(H,19,22)/t11-,17-/m1/s1
InChIKeyRLOINGYHTAEJIR-PIGZYNQJSA-N
MW337.80 g/mol
LogP2.95
Rot. Bonds2

About tert-butyl N-[(1R,5S)-1-(2-chlorophenyl)-5-hydroxy-2-oxocyclohex-3-en-1-yl]carbamate

tert-butyl N-[(1R,5S)-1-(2-chlorophenyl)-5-hydroxy-2-oxocyclohex-3-en-1-yl]carbamate (PubChem CID 138977677) has the molecular formula C17H20ClNO4 and a molecular weight of 337.80 g/mol. Its IUPAC name is tert-butyl N-[(1R,5S)-1-(2-chlorophenyl)-5-hydroxy-2-oxocyclohex-3-en-1-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R,5S)-1-(2-chlorophenyl)-5-hydroxy-2-oxocyclohex-3-en-1-yl]carbamate
PubChem CID138977677
Molecular FormulaC17H20ClNO4
Molecular Weight337.80 g/mol
Exact Mass337.11
IUPAC Nametert-butyl N-[(1R,5S)-1-(2-chlorophenyl)-5-hydroxy-2-oxocyclohex-3-en-1-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@]1(c2ccccc2Cl)C[C@H](O)C=CC1=O
InChIInChI=1S/C17H20ClNO4/c1-16(2,3)23-15(22)19-17(10-11(20)8-9-14(17)21)12-6-4-5-7-13(12)18/h4-9,11,20H,10H2,1-3H3,(H,19,22)/t11-,17-/m1/s1
InChIKeyRLOINGYHTAEJIR-PIGZYNQJSA-N
XLogP2.95
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.80
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze tert-butyl N-[(1R,5S)-1-(2-chlorophenyl)-5-hydroxy-2-oxocyclohex-3-en-1-yl]carbamate with MolForge

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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-[1-(2-chlorophenyl)-2,3-dihydroxycyclopentyl]carbamate
CID 139573264
methyl N-[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]carbamate
CID 153325940
[(1S,3R)-3-(2-chlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxocyclohexyl] 4-nitrobenzoate
CID 130471248
trans-methyl (1S,2R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylcyclopropane-1-carboxylate
CID 10946226
tert-butyl N-(2-chlorobenzoyl)carbamate
CID 140878254
tert-butyl N-[1-[2-fluoro-3-(trifluoromethyl)phenyl]-3-hydroxy-2-oxocyclohexyl]carbamate
CID 139573687
trans-(1S,2R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylcyclopropane-1-carboxylic acid
CID 7009512
cis-(1S,2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylcyclopropane-1-carboxylic acid
CID 7009514

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R,5S)-1-(2-chlorophenyl)-5-hydroxy-2-oxocyclohex-3-en-1-yl]carbamate?
The IUPAC name of tert-butyl N-[(1R,5S)-1-(2-chlorophenyl)-5-hydroxy-2-oxocyclohex-3-en-1-yl]carbamate (CID 138977677) is tert-butyl N-[(1R,5S)-1-(2-chlorophenyl)-5-hydroxy-2-oxocyclohex-3-en-1-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(1R,5S)-1-(2-chlorophenyl)-5-hydroxy-2-oxocyclohex-3-en-1-yl]carbamate?
The canonical SMILES for tert-butyl N-[(1R,5S)-1-(2-chlorophenyl)-5-hydroxy-2-oxocyclohex-3-en-1-yl]carbamate is CC(C)(C)OC(=O)N[C@@]1(c2ccccc2Cl)C[C@H](O)C=CC1=O.
What is the InChIKey of tert-butyl N-[(1R,5S)-1-(2-chlorophenyl)-5-hydroxy-2-oxocyclohex-3-en-1-yl]carbamate?
The InChIKey is RLOINGYHTAEJIR-PIGZYNQJSA-N. The full InChI is InChI=1S/C17H20ClNO4/c1-16(2,3)23-15(22)19-17(10-11(20)8-9-14(17)21)12-6-4-5-7-13(12)18/h4-9,11,20H,10H2,1-3H3,(H,19,22)/t11-,17-/m1/s1.
What are the key properties of tert-butyl N-[(1R,5S)-1-(2-chlorophenyl)-5-hydroxy-2-oxocyclohex-3-en-1-yl]carbamate?
tert-butyl N-[(1R,5S)-1-(2-chlorophenyl)-5-hydroxy-2-oxocyclohex-3-en-1-yl]carbamate has a molecular weight of 337.80 g/mol, XLogP of 2.95, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R,5S)-1-(2-chlorophenyl)-5-hydroxy-2-oxocyclohex-3-en-1-yl]carbamate is sourced from PubChem (CID 138977677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).