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

C18H26N2O4 — CID 91923599

IUPAC(3S,4R)-1-benzyl-4-(3-ethoxypropylcarbamoyl)pyrrolidine-3-carboxylic acid
SMILESCCOCCCNC(=O)[C@H]1CN(Cc2ccccc2)C[C@H]1C(=O)O
InChIInChI=1S/C18H26N2O4/c1-2-24-10-6-9-19-17(21)15-12-20(13-16(15)18(22)23)11-14-7-4-3-5-8-14/h3-5,7-8,15-16H,2,6,9-13H2,1H3,(H,19,21)(H,22,23)/t15-,16+/m0/s1
InChIKeyVATTVYDQDPCHED-JKSUJKDBSA-N
MW334.42 g/mol
LogP1.36
Rot. Bonds9

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

(3S,4R)-1-benzyl-4-(3-ethoxypropylcarbamoyl)pyrrolidine-3-carboxylic acid (PubChem CID 91923599) has the molecular formula C18H26N2O4 and a molecular weight of 334.42 g/mol. Its IUPAC name is (3S,4R)-1-benzyl-4-(3-ethoxypropylcarbamoyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4R)-1-benzyl-4-(3-ethoxypropylcarbamoyl)pyrrolidine-3-carboxylic acid
PubChem CID91923599
Molecular FormulaC18H26N2O4
Molecular Weight334.42 g/mol
Exact Mass334.19
IUPAC Name(3S,4R)-1-benzyl-4-(3-ethoxypropylcarbamoyl)pyrrolidine-3-carboxylic acid
SMILESCCOCCCNC(=O)[C@H]1CN(Cc2ccccc2)C[C@H]1C(=O)O
InChIInChI=1S/C18H26N2O4/c1-2-24-10-6-9-19-17(21)15-12-20(13-16(15)18(22)23)11-14-7-4-3-5-8-14/h3-5,7-8,15-16H,2,6,9-13H2,1H3,(H,19,21)(H,22,23)/t15-,16+/m0/s1
InChIKeyVATTVYDQDPCHED-JKSUJKDBSA-N
XLogP1.36
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 51.36
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-ethoxypropylcarbamoyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4R)-1-benzyl-4-(3-ethoxypropylcarbamoyl)pyrrolidine-3-carboxylic acid (CID 91923599) is (3S,4R)-1-benzyl-4-(3-ethoxypropylcarbamoyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4R)-1-benzyl-4-(3-ethoxypropylcarbamoyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4R)-1-benzyl-4-(3-ethoxypropylcarbamoyl)pyrrolidine-3-carboxylic acid is CCOCCCNC(=O)[C@H]1CN(Cc2ccccc2)C[C@H]1C(=O)O.
What is the InChIKey of (3S,4R)-1-benzyl-4-(3-ethoxypropylcarbamoyl)pyrrolidine-3-carboxylic acid?
The InChIKey is VATTVYDQDPCHED-JKSUJKDBSA-N. The full InChI is InChI=1S/C18H26N2O4/c1-2-24-10-6-9-19-17(21)15-12-20(13-16(15)18(22)23)11-14-7-4-3-5-8-14/h3-5,7-8,15-16H,2,6,9-13H2,1H3,(H,19,21)(H,22,23)/t15-,16+/m0/s1.
What are the key properties of (3S,4R)-1-benzyl-4-(3-ethoxypropylcarbamoyl)pyrrolidine-3-carboxylic acid?
(3S,4R)-1-benzyl-4-(3-ethoxypropylcarbamoyl)pyrrolidine-3-carboxylic acid has a molecular weight of 334.42 g/mol, XLogP of 1.36, 9 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-ethoxypropylcarbamoyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 91923599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).