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

C16H18ClNO6 — CID 153294611

IUPAC(2S)-2-[[(1R,3S)-1-(2-chlorophenyl)-3-hydroxy-2-oxocyclohexyl]amino]-3-formyloxypropanoic acid
SMILESO=COC[C@H](N[C@@]1(c2ccccc2Cl)CCC[C@H](O)C1=O)C(=O)O
InChIInChI=1S/C16H18ClNO6/c17-11-5-2-1-4-10(11)16(7-3-6-13(20)14(16)21)18-12(15(22)23)8-24-9-19/h1-2,4-5,9,12-13,18,20H,3,6-8H2,(H,22,23)/t12-,13-,16+/m0/s1
InChIKeyMUFWUAZEFVYNDM-HEHGZKQESA-N
MW355.77 g/mol
LogP0.87
Rot. Bonds7

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

(2S)-2-[[(1R,3S)-1-(2-chlorophenyl)-3-hydroxy-2-oxocyclohexyl]amino]-3-formyloxypropanoic acid (PubChem CID 153294611) has the molecular formula C16H18ClNO6 and a molecular weight of 355.77 g/mol. Its IUPAC name is (2S)-2-[[(1R,3S)-1-(2-chlorophenyl)-3-hydroxy-2-oxocyclohexyl]amino]-3-formyloxypropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(1R,3S)-1-(2-chlorophenyl)-3-hydroxy-2-oxocyclohexyl]amino]-3-formyloxypropanoic acid
PubChem CID153294611
Molecular FormulaC16H18ClNO6
Molecular Weight355.77 g/mol
Exact Mass355.08
IUPAC Name(2S)-2-[[(1R,3S)-1-(2-chlorophenyl)-3-hydroxy-2-oxocyclohexyl]amino]-3-formyloxypropanoic acid
SMILESO=COC[C@H](N[C@@]1(c2ccccc2Cl)CCC[C@H](O)C1=O)C(=O)O
InChIInChI=1S/C16H18ClNO6/c17-11-5-2-1-4-10(11)16(7-3-6-13(20)14(16)21)18-12(15(22)23)8-24-9-19/h1-2,4-5,9,12-13,18,20H,3,6-8H2,(H,22,23)/t12-,13-,16+/m0/s1
InChIKeyMUFWUAZEFVYNDM-HEHGZKQESA-N
XLogP0.87
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.77
LogP ≤ 50.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2S)-2-[[(1R,3S)-1-(2-chlorophenyl)-3-hydroxy-2-oxocyclohexyl]amino]-3-formyloxypropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-[[(1R,3R)-1-(2-chlorophenyl)-3-hydroxy-2-oxocyclohexyl]-methylamino]-3-formyloxypropanoic acid
CID 153294635
(2S)-2-[[(1S,3R)-1-(2-chlorophenyl)-3-hydroxy-2-oxocyclohexyl]-methylamino]-3-formyloxypropanoic acid
CID 153294619
[(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
(2R)-2-(2-chlorophenyl)-6-methyl-2-(methylamino)cyclohexan-1-one
CID 176774253
tert-butyl N-[1-(2-chlorophenyl)-3-methoxy-2-oxocyclohexyl]carbamate
CID 166069954
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
(2S)-2-(2-chlorophenyl)-2-(cyclopropylmethylamino)-6,6-dideuteriocyclohexan-1-one
CID 175247775
2-(2-chlorophenyl)-2-(cyclopropylamino)cyclohexan-1-one
CID 175247770
methyl N-[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]carbamate
CID 153325940
2-[(2-chlorophenyl)methyl]-3-cyclopropylpropanoic acid
CID 79418256

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(1R,3S)-1-(2-chlorophenyl)-3-hydroxy-2-oxocyclohexyl]amino]-3-formyloxypropanoic acid?
The IUPAC name of (2S)-2-[[(1R,3S)-1-(2-chlorophenyl)-3-hydroxy-2-oxocyclohexyl]amino]-3-formyloxypropanoic acid (CID 153294611) is (2S)-2-[[(1R,3S)-1-(2-chlorophenyl)-3-hydroxy-2-oxocyclohexyl]amino]-3-formyloxypropanoic acid.
What is the SMILES notation for (2S)-2-[[(1R,3S)-1-(2-chlorophenyl)-3-hydroxy-2-oxocyclohexyl]amino]-3-formyloxypropanoic acid?
The canonical SMILES for (2S)-2-[[(1R,3S)-1-(2-chlorophenyl)-3-hydroxy-2-oxocyclohexyl]amino]-3-formyloxypropanoic acid is O=COC[C@H](N[C@@]1(c2ccccc2Cl)CCC[C@H](O)C1=O)C(=O)O.
What is the InChIKey of (2S)-2-[[(1R,3S)-1-(2-chlorophenyl)-3-hydroxy-2-oxocyclohexyl]amino]-3-formyloxypropanoic acid?
The InChIKey is MUFWUAZEFVYNDM-HEHGZKQESA-N. The full InChI is InChI=1S/C16H18ClNO6/c17-11-5-2-1-4-10(11)16(7-3-6-13(20)14(16)21)18-12(15(22)23)8-24-9-19/h1-2,4-5,9,12-13,18,20H,3,6-8H2,(H,22,23)/t12-,13-,16+/m0/s1.
What are the key properties of (2S)-2-[[(1R,3S)-1-(2-chlorophenyl)-3-hydroxy-2-oxocyclohexyl]amino]-3-formyloxypropanoic acid?
(2S)-2-[[(1R,3S)-1-(2-chlorophenyl)-3-hydroxy-2-oxocyclohexyl]amino]-3-formyloxypropanoic acid has a molecular weight of 355.77 g/mol, XLogP of 0.87, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(1R,3S)-1-(2-chlorophenyl)-3-hydroxy-2-oxocyclohexyl]amino]-3-formyloxypropanoic acid is sourced from PubChem (CID 153294611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).