2-[(6S)-6-(4-chlorophenyl)-1-(1-cyclopropyl-2-hydroxyethyl)-2-oxopiperidin-3-yl]acetic acid

C18H22ClNO4 — CID 138641350

IUPAC2-[(6S)-6-(4-chlorophenyl)-1-(1-cyclopropyl-2-hydroxyethyl)-2-oxopiperidin-3-yl]acetic acid
SMILESO=C(O)CC1CC[C@@H](c2ccc(Cl)cc2)N(C(CO)C2CC2)C1=O
InChIInChI=1S/C18H22ClNO4/c19-14-6-3-11(4-7-14)15-8-5-13(9-17(22)23)18(24)20(15)16(10-21)12-1-2-12/h3-4,6-7,12-13,15-16,21H,1-2,5,8-10H2,(H,22,23)/t13?,15-,16?/m0/s1
InChIKeyIUEWQAKAQUYREG-SIWZUTFBSA-N
MW351.83 g/mol
LogP2.87
Rot. Bonds6

About 2-[(6S)-6-(4-chlorophenyl)-1-(1-cyclopropyl-2-hydroxyethyl)-2-oxopiperidin-3-yl]acetic acid

2-[(6S)-6-(4-chlorophenyl)-1-(1-cyclopropyl-2-hydroxyethyl)-2-oxopiperidin-3-yl]acetic acid (PubChem CID 138641350) has the molecular formula C18H22ClNO4 and a molecular weight of 351.83 g/mol. Its IUPAC name is 2-[(6S)-6-(4-chlorophenyl)-1-(1-cyclopropyl-2-hydroxyethyl)-2-oxopiperidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(6S)-6-(4-chlorophenyl)-1-(1-cyclopropyl-2-hydroxyethyl)-2-oxopiperidin-3-yl]acetic acid
PubChem CID138641350
Molecular FormulaC18H22ClNO4
Molecular Weight351.83 g/mol
Exact Mass351.12
IUPAC Name2-[(6S)-6-(4-chlorophenyl)-1-(1-cyclopropyl-2-hydroxyethyl)-2-oxopiperidin-3-yl]acetic acid
SMILESO=C(O)CC1CC[C@@H](c2ccc(Cl)cc2)N(C(CO)C2CC2)C1=O
InChIInChI=1S/C18H22ClNO4/c19-14-6-3-11(4-7-14)15-8-5-13(9-17(22)23)18(24)20(15)16(10-21)12-1-2-12/h3-4,6-7,12-13,15-16,21H,1-2,5,8-10H2,(H,22,23)/t13?,15-,16?/m0/s1
InChIKeyIUEWQAKAQUYREG-SIWZUTFBSA-N
XLogP2.87
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.83
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(6S)-6-(4-chlorophenyl)-1-(1-cyclopropyl-2-hydroxyethyl)-2-oxopiperidin-3-yl]acetic acid?
The IUPAC name of 2-[(6S)-6-(4-chlorophenyl)-1-(1-cyclopropyl-2-hydroxyethyl)-2-oxopiperidin-3-yl]acetic acid (CID 138641350) is 2-[(6S)-6-(4-chlorophenyl)-1-(1-cyclopropyl-2-hydroxyethyl)-2-oxopiperidin-3-yl]acetic acid.
What is the SMILES notation for 2-[(6S)-6-(4-chlorophenyl)-1-(1-cyclopropyl-2-hydroxyethyl)-2-oxopiperidin-3-yl]acetic acid?
The canonical SMILES for 2-[(6S)-6-(4-chlorophenyl)-1-(1-cyclopropyl-2-hydroxyethyl)-2-oxopiperidin-3-yl]acetic acid is O=C(O)CC1CC[C@@H](c2ccc(Cl)cc2)N(C(CO)C2CC2)C1=O.
What is the InChIKey of 2-[(6S)-6-(4-chlorophenyl)-1-(1-cyclopropyl-2-hydroxyethyl)-2-oxopiperidin-3-yl]acetic acid?
The InChIKey is IUEWQAKAQUYREG-SIWZUTFBSA-N. The full InChI is InChI=1S/C18H22ClNO4/c19-14-6-3-11(4-7-14)15-8-5-13(9-17(22)23)18(24)20(15)16(10-21)12-1-2-12/h3-4,6-7,12-13,15-16,21H,1-2,5,8-10H2,(H,22,23)/t13?,15-,16?/m0/s1.
What are the key properties of 2-[(6S)-6-(4-chlorophenyl)-1-(1-cyclopropyl-2-hydroxyethyl)-2-oxopiperidin-3-yl]acetic acid?
2-[(6S)-6-(4-chlorophenyl)-1-(1-cyclopropyl-2-hydroxyethyl)-2-oxopiperidin-3-yl]acetic acid has a molecular weight of 351.83 g/mol, XLogP of 2.87, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6S)-6-(4-chlorophenyl)-1-(1-cyclopropyl-2-hydroxyethyl)-2-oxopiperidin-3-yl]acetic acid is sourced from PubChem (CID 138641350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).