(2S)-2-[[(1S,3R)-1-(2-chlorophenyl)-3-hydroxy-2-oxocyclohexyl]-methylamino]-3-formyloxypropanoic acid

C17H20ClNO6 — CID 153294619

IUPAC(2S)-2-[[(1S,3R)-1-(2-chlorophenyl)-3-hydroxy-2-oxocyclohexyl]-methylamino]-3-formyloxypropanoic acid
SMILESCN([C@@H](COC=O)C(=O)O)[C@]1(c2ccccc2Cl)CCC[C@@H](O)C1=O
InChIInChI=1S/C17H20ClNO6/c1-19(13(16(23)24)9-25-10-20)17(8-4-7-14(21)15(17)22)11-5-2-3-6-12(11)18/h2-3,5-6,10,13-14,21H,4,7-9H2,1H3,(H,23,24)/t13-,14+,17-/m0/s1
InChIKeySXQKJLHAULWIAQ-VBQJREDUSA-N
MW369.80 g/mol
LogP1.21
Rot. Bonds7

About (2S)-2-[[(1S,3R)-1-(2-chlorophenyl)-3-hydroxy-2-oxocyclohexyl]-methylamino]-3-formyloxypropanoic acid

(2S)-2-[[(1S,3R)-1-(2-chlorophenyl)-3-hydroxy-2-oxocyclohexyl]-methylamino]-3-formyloxypropanoic acid (PubChem CID 153294619) has the molecular formula C17H20ClNO6 and a molecular weight of 369.80 g/mol. Its IUPAC name is (2S)-2-[[(1S,3R)-1-(2-chlorophenyl)-3-hydroxy-2-oxocyclohexyl]-methylamino]-3-formyloxypropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(1S,3R)-1-(2-chlorophenyl)-3-hydroxy-2-oxocyclohexyl]-methylamino]-3-formyloxypropanoic acid
PubChem CID153294619
Molecular FormulaC17H20ClNO6
Molecular Weight369.80 g/mol
Exact Mass369.10
IUPAC Name(2S)-2-[[(1S,3R)-1-(2-chlorophenyl)-3-hydroxy-2-oxocyclohexyl]-methylamino]-3-formyloxypropanoic acid
SMILESCN([C@@H](COC=O)C(=O)O)[C@]1(c2ccccc2Cl)CCC[C@@H](O)C1=O
InChIInChI=1S/C17H20ClNO6/c1-19(13(16(23)24)9-25-10-20)17(8-4-7-14(21)15(17)22)11-5-2-3-6-12(11)18/h2-3,5-6,10,13-14,21H,4,7-9H2,1H3,(H,23,24)/t13-,14+,17-/m0/s1
InChIKeySXQKJLHAULWIAQ-VBQJREDUSA-N
XLogP1.21
TPSA104.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.80
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[[(1R,3R)-1-(2-chlorophenyl)-3-hydroxy-2-oxocyclohexyl]-methylamino]-3-formyloxypropanoic acid
CID 153294635
(2S)-2-[[(1R,3S)-1-(2-chlorophenyl)-3-hydroxy-2-oxocyclohexyl]amino]-3-formyloxypropanoic acid
CID 153294611
2-(2-chlorophenyl)-2-(dimethylamino)-6-methoxycyclohexan-1-one
CID 156846444
[(1R,3S)-1-(2-chlorophenyl)-3-hydroxy-2-oxocyclohexyl]carbamic acid
CID 138596675
tert-butyl N-[(3R)-1-(2-chlorophenyl)-3-hydroxy-2-oxocyclohexyl]carbamate
CID 146605293
trans-(2R,6S)-2-amino-2-(2-chlorophenyl)-6-hydroxycyclohexan-1-one;hydrochloride
CID 169441930
cis-(2R,6R)-2-amino-2-(2-chlorophenyl)-6-hydroxycyclohexan-1-one;cis-(2S,6S)-2-amino-2-(2-chlorophenyl)-6-methylcyclohexan-1-one
CID 157474660
2-(2-chlorophenyl)-2-[hydroxy(methyl)amino]cyclohexan-1-one
CID 135034218
propan-2-yl N-[1-(2-chlorophenyl)-2-oxocyclohexyl]-N-methylcarbamate
CID 170263505
1-chloroethyl N-[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-N-methylcarbamate
CID 139320477
ethyl 2-[[(1R)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylamino]acetate
CID 163956305
N-[1-(2-chlorophenyl)-2-oxocyclohexyl]-2-(4-cyclopropyl-4-methyl-2,5-dioxoimidazolidin-1-yl)-N-methylacetamide
CID 55583850

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(1S,3R)-1-(2-chlorophenyl)-3-hydroxy-2-oxocyclohexyl]-methylamino]-3-formyloxypropanoic acid?
The IUPAC name of (2S)-2-[[(1S,3R)-1-(2-chlorophenyl)-3-hydroxy-2-oxocyclohexyl]-methylamino]-3-formyloxypropanoic acid (CID 153294619) is (2S)-2-[[(1S,3R)-1-(2-chlorophenyl)-3-hydroxy-2-oxocyclohexyl]-methylamino]-3-formyloxypropanoic acid.
What is the SMILES notation for (2S)-2-[[(1S,3R)-1-(2-chlorophenyl)-3-hydroxy-2-oxocyclohexyl]-methylamino]-3-formyloxypropanoic acid?
The canonical SMILES for (2S)-2-[[(1S,3R)-1-(2-chlorophenyl)-3-hydroxy-2-oxocyclohexyl]-methylamino]-3-formyloxypropanoic acid is CN([C@@H](COC=O)C(=O)O)[C@]1(c2ccccc2Cl)CCC[C@@H](O)C1=O.
What is the InChIKey of (2S)-2-[[(1S,3R)-1-(2-chlorophenyl)-3-hydroxy-2-oxocyclohexyl]-methylamino]-3-formyloxypropanoic acid?
The InChIKey is SXQKJLHAULWIAQ-VBQJREDUSA-N. The full InChI is InChI=1S/C17H20ClNO6/c1-19(13(16(23)24)9-25-10-20)17(8-4-7-14(21)15(17)22)11-5-2-3-6-12(11)18/h2-3,5-6,10,13-14,21H,4,7-9H2,1H3,(H,23,24)/t13-,14+,17-/m0/s1.
What are the key properties of (2S)-2-[[(1S,3R)-1-(2-chlorophenyl)-3-hydroxy-2-oxocyclohexyl]-methylamino]-3-formyloxypropanoic acid?
(2S)-2-[[(1S,3R)-1-(2-chlorophenyl)-3-hydroxy-2-oxocyclohexyl]-methylamino]-3-formyloxypropanoic acid has a molecular weight of 369.80 g/mol, XLogP of 1.21, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(1S,3R)-1-(2-chlorophenyl)-3-hydroxy-2-oxocyclohexyl]-methylamino]-3-formyloxypropanoic acid is sourced from PubChem (CID 153294619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).