(2S)-1-[(4-chlorophenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid;N-propan-2-ylpropan-2-amine

C18H27ClN2O3 — CID 3042471

IUPAC(2S)-1-[(4-chlorophenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid;N-propan-2-ylpropan-2-amine
SMILESCC(C)NC(C)C.O=C(O)[C@@H]1CCC(=O)N1Cc1ccc(Cl)cc1
InChIInChI=1S/C12H12ClNO3.C6H15N/c13-9-3-1-8(2-4-9)7-14-10(12(16)17)5-6-11(14)15;1-5(2)7-6(3)4/h1-4,10H,5-7H2,(H,16,17);5-7H,1-4H3/t10-;/m0./s1
InChIKeyMGDUCGWWCWOUST-PPHPATTJSA-N
MW354.88 g/mol
LogP3.31
Rot. Bonds5

About (2S)-1-[(4-chlorophenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid;N-propan-2-ylpropan-2-amine

(2S)-1-[(4-chlorophenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid;N-propan-2-ylpropan-2-amine (PubChem CID 3042471) has the molecular formula C18H27ClN2O3 and a molecular weight of 354.88 g/mol. Its IUPAC name is (2S)-1-[(4-chlorophenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid;N-propan-2-ylpropan-2-amine.

Molecular Properties

Compound Name(2S)-1-[(4-chlorophenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid;N-propan-2-ylpropan-2-amine
PubChem CID3042471
Molecular FormulaC18H27ClN2O3
Molecular Weight354.88 g/mol
Exact Mass354.17
IUPAC Name(2S)-1-[(4-chlorophenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid;N-propan-2-ylpropan-2-amine
SMILESCC(C)NC(C)C.O=C(O)[C@@H]1CCC(=O)N1Cc1ccc(Cl)cc1
InChIInChI=1S/C12H12ClNO3.C6H15N/c13-9-3-1-8(2-4-9)7-14-10(12(16)17)5-6-11(14)15;1-5(2)7-6(3)4/h1-4,10H,5-7H2,(H,16,17);5-7H,1-4H3/t10-;/m0./s1
InChIKeyMGDUCGWWCWOUST-PPHPATTJSA-N
XLogP3.31
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.88
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(4-chlorophenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid;N-propan-2-ylpropan-2-amine?
The IUPAC name of (2S)-1-[(4-chlorophenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid;N-propan-2-ylpropan-2-amine (CID 3042471) is (2S)-1-[(4-chlorophenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid;N-propan-2-ylpropan-2-amine.
What is the SMILES notation for (2S)-1-[(4-chlorophenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid;N-propan-2-ylpropan-2-amine?
The canonical SMILES for (2S)-1-[(4-chlorophenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid;N-propan-2-ylpropan-2-amine is CC(C)NC(C)C.O=C(O)[C@@H]1CCC(=O)N1Cc1ccc(Cl)cc1.
What is the InChIKey of (2S)-1-[(4-chlorophenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid;N-propan-2-ylpropan-2-amine?
The InChIKey is MGDUCGWWCWOUST-PPHPATTJSA-N. The full InChI is InChI=1S/C12H12ClNO3.C6H15N/c13-9-3-1-8(2-4-9)7-14-10(12(16)17)5-6-11(14)15;1-5(2)7-6(3)4/h1-4,10H,5-7H2,(H,16,17);5-7H,1-4H3/t10-;/m0./s1.
What are the key properties of (2S)-1-[(4-chlorophenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid;N-propan-2-ylpropan-2-amine?
(2S)-1-[(4-chlorophenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid;N-propan-2-ylpropan-2-amine has a molecular weight of 354.88 g/mol, XLogP of 3.31, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(4-chlorophenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid;N-propan-2-ylpropan-2-amine is sourced from PubChem (CID 3042471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).