(2Z)-2-[(4S)-1-[(1S)-1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]-4-(methoxycarbonyloxymethylsulfanyl)piperidin-3-ylidene]acetic acid

C19H22ClNO7S — CID 169069110

IUPAC(2Z)-2-[(4S)-1-[(1S)-1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]-4-(methoxycarbonyloxymethylsulfanyl)piperidin-3-ylidene]acetic acid
SMILESCOC(=O)OCS[C@H]1CCN([C@H](C(=O)OC)c2ccccc2Cl)C/C1=C/C(=O)O
InChIInChI=1S/C19H22ClNO7S/c1-26-18(24)17(13-5-3-4-6-14(13)20)21-8-7-15(12(10-21)9-16(22)23)29-11-28-19(25)27-2/h3-6,9,15,17H,7-8,10-11H2,1-2H3,(H,22,23)/b12-9-/t15-,17-/m0/s1
InChIKeyFHGUBZXRHJMPQZ-UKGUVBINSA-N
MW443.91 g/mol
LogP3.11
Rot. Bonds7

About (2Z)-2-[(4S)-1-[(1S)-1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]-4-(methoxycarbonyloxymethylsulfanyl)piperidin-3-ylidene]acetic acid

(2Z)-2-[(4S)-1-[(1S)-1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]-4-(methoxycarbonyloxymethylsulfanyl)piperidin-3-ylidene]acetic acid (PubChem CID 169069110) has the molecular formula C19H22ClNO7S and a molecular weight of 443.91 g/mol. Its IUPAC name is (2Z)-2-[(4S)-1-[(1S)-1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]-4-(methoxycarbonyloxymethylsulfanyl)piperidin-3-ylidene]acetic acid.

Molecular Properties

Compound Name(2Z)-2-[(4S)-1-[(1S)-1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]-4-(methoxycarbonyloxymethylsulfanyl)piperidin-3-ylidene]acetic acid
PubChem CID169069110
Molecular FormulaC19H22ClNO7S
Molecular Weight443.91 g/mol
Exact Mass443.08
IUPAC Name(2Z)-2-[(4S)-1-[(1S)-1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]-4-(methoxycarbonyloxymethylsulfanyl)piperidin-3-ylidene]acetic acid
SMILESCOC(=O)OCS[C@H]1CCN([C@H](C(=O)OC)c2ccccc2Cl)C/C1=C/C(=O)O
InChIInChI=1S/C19H22ClNO7S/c1-26-18(24)17(13-5-3-4-6-14(13)20)21-8-7-15(12(10-21)9-16(22)23)29-11-28-19(25)27-2/h3-6,9,15,17H,7-8,10-11H2,1-2H3,(H,22,23)/b12-9-/t15-,17-/m0/s1
InChIKeyFHGUBZXRHJMPQZ-UKGUVBINSA-N
XLogP3.11
TPSA102.37 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.91
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (2Z)-2-[(4S)-1-[(1S)-1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]-4-(methoxycarbonyloxymethylsulfanyl)piperidin-3-ylidene]acetic 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

(2E)-2-[(4S)-1-[(1S)-1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]-4-(methoxycarbonyloxymethylsulfanyl)piperidin-3-ylidene]acetic acid
CID 169069147
(2Z)-2-[(4S)-1-[1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]-4-(propan-2-yloxycarbonyloxymethylsulfanyl)piperidin-3-ylidene]acetic acid
CID 170224352
(2Z)-2-[(4S)-4-acetylsulfanyl-1-[(1S)-1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]piperidin-3-ylidene]acetic acid
CID 122377890
(2Z)-2-[1-[(1S)-1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]-4-[(propan-2-yloxycarbonylamino)methylsulfanyl]piperidin-3-ylidene]acetic acid
CID 169069148
methyl (2S)-2-(2-chlorophenyl)-2-[(3E)-3-(2-ethoxy-2-oxoethylidene)-4-(propan-2-yloxycarbonyloxymethylsulfanyl)piperidin-1-yl]acetate
CID 169069170
(2E)-2-[1-[1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]-4-(dimethylcarbamoylsulfanyl)piperidin-3-ylidene]acetic acid
CID 169107156
(2E)-2-[4-benzoylsulfanyl-1-[(1S)-1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]piperidin-3-ylidene]acetic acid
CID 169069103
(2Z)-2-[4-(2-aminoethyldisulfanyl)-1-[1-(2-fluorophenyl)-2-methoxy-2-oxoethyl]piperidin-3-ylidene]acetic acid
CID 118565531
methyl (2S)-2-(2-chlorophenyl)-2-[(3Z)-3-(2-oxopropylidene)-4-sulfanylpiperidin-1-yl]acetate
CID 129157138
methyl (2S)-2-(2-chlorophenyl)-2-[(3E,4S)-3-(2-ethoxy-2-oxoethylidene)-4-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanylpiperidin-1-yl]acetate
CID 95710311
methyl 2-(2-chlorophenyl)-2-[3-(2-ethoxy-2-oxoethylidene)-4-(4-methylphenyl)sulfonylsulfanylpiperidin-1-yl]acetate
CID 54496719
(2Z)-2-[(4S)-1-[(1S)-1-(2-fluorophenyl)-2-methoxy-2-oxoethyl]-4-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanylpiperidin-3-ylidene]acetic acid
CID 175348206

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(4S)-1-[(1S)-1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]-4-(methoxycarbonyloxymethylsulfanyl)piperidin-3-ylidene]acetic acid?
The IUPAC name of (2Z)-2-[(4S)-1-[(1S)-1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]-4-(methoxycarbonyloxymethylsulfanyl)piperidin-3-ylidene]acetic acid (CID 169069110) is (2Z)-2-[(4S)-1-[(1S)-1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]-4-(methoxycarbonyloxymethylsulfanyl)piperidin-3-ylidene]acetic acid.
What is the SMILES notation for (2Z)-2-[(4S)-1-[(1S)-1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]-4-(methoxycarbonyloxymethylsulfanyl)piperidin-3-ylidene]acetic acid?
The canonical SMILES for (2Z)-2-[(4S)-1-[(1S)-1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]-4-(methoxycarbonyloxymethylsulfanyl)piperidin-3-ylidene]acetic acid is COC(=O)OCS[C@H]1CCN([C@H](C(=O)OC)c2ccccc2Cl)C/C1=C/C(=O)O.
What is the InChIKey of (2Z)-2-[(4S)-1-[(1S)-1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]-4-(methoxycarbonyloxymethylsulfanyl)piperidin-3-ylidene]acetic acid?
The InChIKey is FHGUBZXRHJMPQZ-UKGUVBINSA-N. The full InChI is InChI=1S/C19H22ClNO7S/c1-26-18(24)17(13-5-3-4-6-14(13)20)21-8-7-15(12(10-21)9-16(22)23)29-11-28-19(25)27-2/h3-6,9,15,17H,7-8,10-11H2,1-2H3,(H,22,23)/b12-9-/t15-,17-/m0/s1.
What are the key properties of (2Z)-2-[(4S)-1-[(1S)-1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]-4-(methoxycarbonyloxymethylsulfanyl)piperidin-3-ylidene]acetic acid?
(2Z)-2-[(4S)-1-[(1S)-1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]-4-(methoxycarbonyloxymethylsulfanyl)piperidin-3-ylidene]acetic acid has a molecular weight of 443.91 g/mol, XLogP of 3.11, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[(4S)-1-[(1S)-1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]-4-(methoxycarbonyloxymethylsulfanyl)piperidin-3-ylidene]acetic acid is sourced from PubChem (CID 169069110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).