(3S,4R)-1-benzyl-4-(3-methoxypropylcarbamoyl)pyrrolidine-3-carboxylic acid

C17H24N2O4 — CID 91911425

IUPAC(3S,4R)-1-benzyl-4-(3-methoxypropylcarbamoyl)pyrrolidine-3-carboxylic acid
SMILESCOCCCNC(=O)[C@H]1CN(Cc2ccccc2)C[C@H]1C(=O)O
InChIInChI=1S/C17H24N2O4/c1-23-9-5-8-18-16(20)14-11-19(12-15(14)17(21)22)10-13-6-3-2-4-7-13/h2-4,6-7,14-15H,5,8-12H2,1H3,(H,18,20)(H,21,22)/t14-,15+/m0/s1
InChIKeyKUOKHAVPJWPJPF-LSDHHAIUSA-N
MW320.39 g/mol
LogP0.97
Rot. Bonds8

About (3S,4R)-1-benzyl-4-(3-methoxypropylcarbamoyl)pyrrolidine-3-carboxylic acid

(3S,4R)-1-benzyl-4-(3-methoxypropylcarbamoyl)pyrrolidine-3-carboxylic acid (PubChem CID 91911425) has the molecular formula C17H24N2O4 and a molecular weight of 320.39 g/mol. Its IUPAC name is (3S,4R)-1-benzyl-4-(3-methoxypropylcarbamoyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4R)-1-benzyl-4-(3-methoxypropylcarbamoyl)pyrrolidine-3-carboxylic acid
PubChem CID91911425
Molecular FormulaC17H24N2O4
Molecular Weight320.39 g/mol
Exact Mass320.17
IUPAC Name(3S,4R)-1-benzyl-4-(3-methoxypropylcarbamoyl)pyrrolidine-3-carboxylic acid
SMILESCOCCCNC(=O)[C@H]1CN(Cc2ccccc2)C[C@H]1C(=O)O
InChIInChI=1S/C17H24N2O4/c1-23-9-5-8-18-16(20)14-11-19(12-15(14)17(21)22)10-13-6-3-2-4-7-13/h2-4,6-7,14-15H,5,8-12H2,1H3,(H,18,20)(H,21,22)/t14-,15+/m0/s1
InChIKeyKUOKHAVPJWPJPF-LSDHHAIUSA-N
XLogP0.97
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-benzyl-4-(3-methoxypropylcarbamoyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4R)-1-benzyl-4-(3-methoxypropylcarbamoyl)pyrrolidine-3-carboxylic acid (CID 91911425) is (3S,4R)-1-benzyl-4-(3-methoxypropylcarbamoyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4R)-1-benzyl-4-(3-methoxypropylcarbamoyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4R)-1-benzyl-4-(3-methoxypropylcarbamoyl)pyrrolidine-3-carboxylic acid is COCCCNC(=O)[C@H]1CN(Cc2ccccc2)C[C@H]1C(=O)O.
What is the InChIKey of (3S,4R)-1-benzyl-4-(3-methoxypropylcarbamoyl)pyrrolidine-3-carboxylic acid?
The InChIKey is KUOKHAVPJWPJPF-LSDHHAIUSA-N. The full InChI is InChI=1S/C17H24N2O4/c1-23-9-5-8-18-16(20)14-11-19(12-15(14)17(21)22)10-13-6-3-2-4-7-13/h2-4,6-7,14-15H,5,8-12H2,1H3,(H,18,20)(H,21,22)/t14-,15+/m0/s1.
What are the key properties of (3S,4R)-1-benzyl-4-(3-methoxypropylcarbamoyl)pyrrolidine-3-carboxylic acid?
(3S,4R)-1-benzyl-4-(3-methoxypropylcarbamoyl)pyrrolidine-3-carboxylic acid has a molecular weight of 320.39 g/mol, XLogP of 0.97, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-benzyl-4-(3-methoxypropylcarbamoyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 91911425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).