(3S,4S)-4-cyclopropyl-1-(4-phenylmethoxybutanoyl)pyrrolidine-3-carboxylic acid

C19H25NO4 — CID 86283350

IUPAC(3S,4S)-4-cyclopropyl-1-(4-phenylmethoxybutanoyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(C(=O)CCCOCc2ccccc2)C[C@H]1C1CC1
InChIInChI=1S/C19H25NO4/c21-18(7-4-10-24-13-14-5-2-1-3-6-14)20-11-16(15-8-9-15)17(12-20)19(22)23/h1-3,5-6,15-17H,4,7-13H2,(H,22,23)/t16-,17+/m0/s1
InChIKeyZZWWDNDPOXTMAT-DLBZAZTESA-N
MW331.41 g/mol
LogP2.55
Rot. Bonds8

About (3S,4S)-4-cyclopropyl-1-(4-phenylmethoxybutanoyl)pyrrolidine-3-carboxylic acid

(3S,4S)-4-cyclopropyl-1-(4-phenylmethoxybutanoyl)pyrrolidine-3-carboxylic acid (PubChem CID 86283350) has the molecular formula C19H25NO4 and a molecular weight of 331.41 g/mol. Its IUPAC name is (3S,4S)-4-cyclopropyl-1-(4-phenylmethoxybutanoyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-4-cyclopropyl-1-(4-phenylmethoxybutanoyl)pyrrolidine-3-carboxylic acid
PubChem CID86283350
Molecular FormulaC19H25NO4
Molecular Weight331.41 g/mol
Exact Mass331.18
IUPAC Name(3S,4S)-4-cyclopropyl-1-(4-phenylmethoxybutanoyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(C(=O)CCCOCc2ccccc2)C[C@H]1C1CC1
InChIInChI=1S/C19H25NO4/c21-18(7-4-10-24-13-14-5-2-1-3-6-14)20-11-16(15-8-9-15)17(12-20)19(22)23/h1-3,5-6,15-17H,4,7-13H2,(H,22,23)/t16-,17+/m0/s1
InChIKeyZZWWDNDPOXTMAT-DLBZAZTESA-N
XLogP2.55
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.41
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3R,4R)-4-cyclopropyl-1-(2-phenylmethoxyacetyl)pyrrolidine-3-carboxylic acid
CID 120978786
(3R,4R)-4-cyclopropyl-1-pentanoylpyrrolidine-3-carboxylic acid
CID 120978564
(3R,4R)-4-cyclopropyl-1-[1-(3-phenylpropanoyl)piperidine-4-carbonyl]pyrrolidine-3-carboxylic acid
CID 120979845
(3R,4R)-4-cyclopropyl-1-[3-(4-methoxyphenyl)propanoyl]pyrrolidine-3-carboxylic acid
CID 120978205
(3R,4R)-4-cyclopropyl-1-[3-(furan-2-carbonylamino)propanoyl]pyrrolidine-3-carboxylic acid
CID 120978207
4-phenylmethoxy-1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]butan-1-one
CID 49374332
4-phenylmethoxy-1-(4-pyridin-4-ylpiperidin-1-yl)butan-1-one
CID 91772094
(1R,5S)-6-methyl-3-(4-phenylmethoxybutanoyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 133136699
1-[(3S,4R)-3-(dimethylamino)-4-propan-2-ylpyrrolidin-1-yl]-4-phenylmethoxybutan-1-one
CID 72867423
(3R,4R)-4-cyclopropyl-1-[2-(1,3-dioxoisoindol-2-yl)acetyl]pyrrolidine-3-carboxylic acid
CID 120979125
(3R,4R)-4-cyclopropyl-1-[2-(2-phenylphenoxy)acetyl]pyrrolidine-3-carboxylic acid
CID 120979106
(3R,4R)-1-[3-(1,3-benzoxazol-2-yl)propanoyl]-4-cyclopropylpyrrolidine-3-carboxylic acid
CID 120980151

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-cyclopropyl-1-(4-phenylmethoxybutanoyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-4-cyclopropyl-1-(4-phenylmethoxybutanoyl)pyrrolidine-3-carboxylic acid (CID 86283350) is (3S,4S)-4-cyclopropyl-1-(4-phenylmethoxybutanoyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-4-cyclopropyl-1-(4-phenylmethoxybutanoyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-4-cyclopropyl-1-(4-phenylmethoxybutanoyl)pyrrolidine-3-carboxylic acid is O=C(O)[C@@H]1CN(C(=O)CCCOCc2ccccc2)C[C@H]1C1CC1.
What is the InChIKey of (3S,4S)-4-cyclopropyl-1-(4-phenylmethoxybutanoyl)pyrrolidine-3-carboxylic acid?
The InChIKey is ZZWWDNDPOXTMAT-DLBZAZTESA-N. The full InChI is InChI=1S/C19H25NO4/c21-18(7-4-10-24-13-14-5-2-1-3-6-14)20-11-16(15-8-9-15)17(12-20)19(22)23/h1-3,5-6,15-17H,4,7-13H2,(H,22,23)/t16-,17+/m0/s1.
What are the key properties of (3S,4S)-4-cyclopropyl-1-(4-phenylmethoxybutanoyl)pyrrolidine-3-carboxylic acid?
(3S,4S)-4-cyclopropyl-1-(4-phenylmethoxybutanoyl)pyrrolidine-3-carboxylic acid has a molecular weight of 331.41 g/mol, XLogP of 2.55, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-cyclopropyl-1-(4-phenylmethoxybutanoyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 86283350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).