(3S,4S)-1-(1-phenylcyclopropanecarbonyl)-4-propan-2-ylpyrrolidine-3-carboxylic acid

C18H23NO3 — CID 72916943

IUPAC(3S,4S)-1-(1-phenylcyclopropanecarbonyl)-4-propan-2-ylpyrrolidine-3-carboxylic acid
SMILESCC(C)[C@@H]1CN(C(=O)C2(c3ccccc3)CC2)C[C@H]1C(=O)O
InChIInChI=1S/C18H23NO3/c1-12(2)14-10-19(11-15(14)16(20)21)17(22)18(8-9-18)13-6-4-3-5-7-13/h3-7,12,14-15H,8-11H2,1-2H3,(H,20,21)/t14-,15+/m0/s1
InChIKeyJVYLFTOAHHFFMH-LSDHHAIUSA-N
MW301.39 g/mol
LogP2.53
Rot. Bonds4

About (3S,4S)-1-(1-phenylcyclopropanecarbonyl)-4-propan-2-ylpyrrolidine-3-carboxylic acid

(3S,4S)-1-(1-phenylcyclopropanecarbonyl)-4-propan-2-ylpyrrolidine-3-carboxylic acid (PubChem CID 72916943) has the molecular formula C18H23NO3 and a molecular weight of 301.39 g/mol. Its IUPAC name is (3S,4S)-1-(1-phenylcyclopropanecarbonyl)-4-propan-2-ylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-(1-phenylcyclopropanecarbonyl)-4-propan-2-ylpyrrolidine-3-carboxylic acid
PubChem CID72916943
Molecular FormulaC18H23NO3
Molecular Weight301.39 g/mol
Exact Mass301.17
IUPAC Name(3S,4S)-1-(1-phenylcyclopropanecarbonyl)-4-propan-2-ylpyrrolidine-3-carboxylic acid
SMILESCC(C)[C@@H]1CN(C(=O)C2(c3ccccc3)CC2)C[C@H]1C(=O)O
InChIInChI=1S/C18H23NO3/c1-12(2)14-10-19(11-15(14)16(20)21)17(22)18(8-9-18)13-6-4-3-5-7-13/h3-7,12,14-15H,8-11H2,1-2H3,(H,20,21)/t14-,15+/m0/s1
InChIKeyJVYLFTOAHHFFMH-LSDHHAIUSA-N
XLogP2.53
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-(1-phenylcyclopropanecarbonyl)-4-propan-2-ylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-(1-phenylcyclopropanecarbonyl)-4-propan-2-ylpyrrolidine-3-carboxylic acid (CID 72916943) is (3S,4S)-1-(1-phenylcyclopropanecarbonyl)-4-propan-2-ylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-(1-phenylcyclopropanecarbonyl)-4-propan-2-ylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-(1-phenylcyclopropanecarbonyl)-4-propan-2-ylpyrrolidine-3-carboxylic acid is CC(C)[C@@H]1CN(C(=O)C2(c3ccccc3)CC2)C[C@H]1C(=O)O.
What is the InChIKey of (3S,4S)-1-(1-phenylcyclopropanecarbonyl)-4-propan-2-ylpyrrolidine-3-carboxylic acid?
The InChIKey is JVYLFTOAHHFFMH-LSDHHAIUSA-N. The full InChI is InChI=1S/C18H23NO3/c1-12(2)14-10-19(11-15(14)16(20)21)17(22)18(8-9-18)13-6-4-3-5-7-13/h3-7,12,14-15H,8-11H2,1-2H3,(H,20,21)/t14-,15+/m0/s1.
What are the key properties of (3S,4S)-1-(1-phenylcyclopropanecarbonyl)-4-propan-2-ylpyrrolidine-3-carboxylic acid?
(3S,4S)-1-(1-phenylcyclopropanecarbonyl)-4-propan-2-ylpyrrolidine-3-carboxylic acid has a molecular weight of 301.39 g/mol, XLogP of 2.53, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-(1-phenylcyclopropanecarbonyl)-4-propan-2-ylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 72916943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).