(3S,4S)-4-methyl-1-(3-phenylbutanoyl)pyrrolidine-3-carboxylic acid

C16H21NO3 — CID 120951995

IUPAC(3S,4S)-4-methyl-1-(3-phenylbutanoyl)pyrrolidine-3-carboxylic acid
SMILESCC(CC(=O)N1C[C@@H](C)[C@H](C(=O)O)C1)c1ccccc1
InChIInChI=1S/C16H21NO3/c1-11(13-6-4-3-5-7-13)8-15(18)17-9-12(2)14(10-17)16(19)20/h3-7,11-12,14H,8-10H2,1-2H3,(H,19,20)/t11?,12-,14-/m1/s1
InChIKeyXNXHDOGLJWJTSR-JWCMVYSZSA-N
MW275.35 g/mol
LogP2.36
Rot. Bonds4

About (3S,4S)-4-methyl-1-(3-phenylbutanoyl)pyrrolidine-3-carboxylic acid

(3S,4S)-4-methyl-1-(3-phenylbutanoyl)pyrrolidine-3-carboxylic acid (PubChem CID 120951995) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is (3S,4S)-4-methyl-1-(3-phenylbutanoyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-4-methyl-1-(3-phenylbutanoyl)pyrrolidine-3-carboxylic acid
PubChem CID120951995
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Name(3S,4S)-4-methyl-1-(3-phenylbutanoyl)pyrrolidine-3-carboxylic acid
SMILESCC(CC(=O)N1C[C@@H](C)[C@H](C(=O)O)C1)c1ccccc1
InChIInChI=1S/C16H21NO3/c1-11(13-6-4-3-5-7-13)8-15(18)17-9-12(2)14(10-17)16(19)20/h3-7,11-12,14H,8-10H2,1-2H3,(H,19,20)/t11?,12-,14-/m1/s1
InChIKeyXNXHDOGLJWJTSR-JWCMVYSZSA-N
XLogP2.36
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3S,4S)-1-[3-(3-methoxyphenyl)butanoyl]-4-methylpyrrolidine-3-carboxylic acid
CID 120952834
(2R)-4-[(3R)-3-phenylbutanoyl]morpholine-2-carboxylic acid
CID 124692903
1-(2-hydroxy-2-phenylacetyl)-4-methylpyrrolidine-3-carboxylic acid
CID 63721911
(3S)-1-[(3R)-3-hydroxypyrrolidin-1-yl]-3-phenylbutan-1-one
CID 129471018
(3S)-1-(azepan-1-yl)-3-phenylbutan-1-one
CID 2164015
1-[2-(2-hydroxyphenyl)acetyl]-4-methylpyrrolidine-3-carboxylic acid
CID 80741465
1-(4-aminopiperidin-1-yl)-3-phenylbutan-1-one
CID 72638559
3-phenyl-1-[3-(pyrimidin-2-ylamino)azetidin-1-yl]butan-1-one
CID 121187552
(3S,4S)-1-[2-(2-chlorophenyl)acetyl]-4-methylpyrrolidine-3-carboxylic acid
CID 98536830
1-(3-amino-4-methylpyrrolidin-1-yl)-3-(4-bromophenyl)butan-1-one
CID 103575954
(3S,4S)-1-[4-(3-fluorophenyl)-3-methyl-4-oxobutanoyl]-4-methylpyrrolidine-3-carboxylic acid
CID 122112351
3-phenyl-1-piperazin-1-ylbutan-1-one;hydrochloride
CID 119401565

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-methyl-1-(3-phenylbutanoyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-4-methyl-1-(3-phenylbutanoyl)pyrrolidine-3-carboxylic acid (CID 120951995) is (3S,4S)-4-methyl-1-(3-phenylbutanoyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-4-methyl-1-(3-phenylbutanoyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-4-methyl-1-(3-phenylbutanoyl)pyrrolidine-3-carboxylic acid is CC(CC(=O)N1C[C@@H](C)[C@H](C(=O)O)C1)c1ccccc1.
What is the InChIKey of (3S,4S)-4-methyl-1-(3-phenylbutanoyl)pyrrolidine-3-carboxylic acid?
The InChIKey is XNXHDOGLJWJTSR-JWCMVYSZSA-N. The full InChI is InChI=1S/C16H21NO3/c1-11(13-6-4-3-5-7-13)8-15(18)17-9-12(2)14(10-17)16(19)20/h3-7,11-12,14H,8-10H2,1-2H3,(H,19,20)/t11?,12-,14-/m1/s1.
What are the key properties of (3S,4S)-4-methyl-1-(3-phenylbutanoyl)pyrrolidine-3-carboxylic acid?
(3S,4S)-4-methyl-1-(3-phenylbutanoyl)pyrrolidine-3-carboxylic acid has a molecular weight of 275.35 g/mol, XLogP of 2.36, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-methyl-1-(3-phenylbutanoyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 120951995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).