(3S,4R)-1-(cyclobutylmethyl)-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid

C16H20FNO2 — CID 70753136

IUPAC(3S,4R)-1-(cyclobutylmethyl)-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(CC2CCC2)C[C@H]1c1ccc(F)cc1
InChIInChI=1S/C16H20FNO2/c17-13-6-4-12(5-7-13)14-9-18(8-11-2-1-3-11)10-15(14)16(19)20/h4-7,11,14-15H,1-3,8-10H2,(H,19,20)/t14-,15+/m0/s1
InChIKeySPKNNVPVQHPOSE-LSDHHAIUSA-N
MW277.34 g/mol
LogP2.73
Rot. Bonds4

About (3S,4R)-1-(cyclobutylmethyl)-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid

(3S,4R)-1-(cyclobutylmethyl)-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid (PubChem CID 70753136) has the molecular formula C16H20FNO2 and a molecular weight of 277.34 g/mol. Its IUPAC name is (3S,4R)-1-(cyclobutylmethyl)-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4R)-1-(cyclobutylmethyl)-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid
PubChem CID70753136
Molecular FormulaC16H20FNO2
Molecular Weight277.34 g/mol
Exact Mass277.15
IUPAC Name(3S,4R)-1-(cyclobutylmethyl)-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(CC2CCC2)C[C@H]1c1ccc(F)cc1
InChIInChI=1S/C16H20FNO2/c17-13-6-4-12(5-7-13)14-9-18(8-11-2-1-3-11)10-15(14)16(19)20/h4-7,11,14-15H,1-3,8-10H2,(H,19,20)/t14-,15+/m0/s1
InChIKeySPKNNVPVQHPOSE-LSDHHAIUSA-N
XLogP2.73
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.34
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-(cyclobutylmethyl)-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4R)-1-(cyclobutylmethyl)-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid (CID 70753136) is (3S,4R)-1-(cyclobutylmethyl)-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4R)-1-(cyclobutylmethyl)-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4R)-1-(cyclobutylmethyl)-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid is O=C(O)[C@@H]1CN(CC2CCC2)C[C@H]1c1ccc(F)cc1.
What is the InChIKey of (3S,4R)-1-(cyclobutylmethyl)-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid?
The InChIKey is SPKNNVPVQHPOSE-LSDHHAIUSA-N. The full InChI is InChI=1S/C16H20FNO2/c17-13-6-4-12(5-7-13)14-9-18(8-11-2-1-3-11)10-15(14)16(19)20/h4-7,11,14-15H,1-3,8-10H2,(H,19,20)/t14-,15+/m0/s1.
What are the key properties of (3S,4R)-1-(cyclobutylmethyl)-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid?
(3S,4R)-1-(cyclobutylmethyl)-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid has a molecular weight of 277.34 g/mol, XLogP of 2.73, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-(cyclobutylmethyl)-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 70753136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).