[(3S,4R)-3-benzyl-4-(4-fluorophenyl)pyrrolidin-3-yl]-methylcarbamic acid

C19H21FN2O2 — CID 123945529

IUPAC[(3S,4R)-3-benzyl-4-(4-fluorophenyl)pyrrolidin-3-yl]-methylcarbamic acid
SMILESCN(C(=O)O)[C@]1(Cc2ccccc2)CNC[C@H]1c1ccc(F)cc1
InChIInChI=1S/C19H21FN2O2/c1-22(18(23)24)19(11-14-5-3-2-4-6-14)13-21-12-17(19)15-7-9-16(20)10-8-15/h2-10,17,21H,11-13H2,1H3,(H,23,24)/t17-,19+/m0/s1
InChIKeyKQVIASCHUMBNCH-PKOBYXMFSA-N
MW328.39 g/mol
LogP3.10
Rot. Bonds4

About [(3S,4R)-3-benzyl-4-(4-fluorophenyl)pyrrolidin-3-yl]-methylcarbamic acid

[(3S,4R)-3-benzyl-4-(4-fluorophenyl)pyrrolidin-3-yl]-methylcarbamic acid (PubChem CID 123945529) has the molecular formula C19H21FN2O2 and a molecular weight of 328.39 g/mol. Its IUPAC name is [(3S,4R)-3-benzyl-4-(4-fluorophenyl)pyrrolidin-3-yl]-methylcarbamic acid.

Molecular Properties

Compound Name[(3S,4R)-3-benzyl-4-(4-fluorophenyl)pyrrolidin-3-yl]-methylcarbamic acid
PubChem CID123945529
Molecular FormulaC19H21FN2O2
Molecular Weight328.39 g/mol
Exact Mass328.16
IUPAC Name[(3S,4R)-3-benzyl-4-(4-fluorophenyl)pyrrolidin-3-yl]-methylcarbamic acid
SMILESCN(C(=O)O)[C@]1(Cc2ccccc2)CNC[C@H]1c1ccc(F)cc1
InChIInChI=1S/C19H21FN2O2/c1-22(18(23)24)19(11-14-5-3-2-4-6-14)13-21-12-17(19)15-7-9-16(20)10-8-15/h2-10,17,21H,11-13H2,1H3,(H,23,24)/t17-,19+/m0/s1
InChIKeyKQVIASCHUMBNCH-PKOBYXMFSA-N
XLogP3.10
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.39
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-3-benzyl-4-(4-fluorophenyl)pyrrolidin-3-yl]-methylcarbamic acid?
The IUPAC name of [(3S,4R)-3-benzyl-4-(4-fluorophenyl)pyrrolidin-3-yl]-methylcarbamic acid (CID 123945529) is [(3S,4R)-3-benzyl-4-(4-fluorophenyl)pyrrolidin-3-yl]-methylcarbamic acid.
What is the SMILES notation for [(3S,4R)-3-benzyl-4-(4-fluorophenyl)pyrrolidin-3-yl]-methylcarbamic acid?
The canonical SMILES for [(3S,4R)-3-benzyl-4-(4-fluorophenyl)pyrrolidin-3-yl]-methylcarbamic acid is CN(C(=O)O)[C@]1(Cc2ccccc2)CNC[C@H]1c1ccc(F)cc1.
What is the InChIKey of [(3S,4R)-3-benzyl-4-(4-fluorophenyl)pyrrolidin-3-yl]-methylcarbamic acid?
The InChIKey is KQVIASCHUMBNCH-PKOBYXMFSA-N. The full InChI is InChI=1S/C19H21FN2O2/c1-22(18(23)24)19(11-14-5-3-2-4-6-14)13-21-12-17(19)15-7-9-16(20)10-8-15/h2-10,17,21H,11-13H2,1H3,(H,23,24)/t17-,19+/m0/s1.
What are the key properties of [(3S,4R)-3-benzyl-4-(4-fluorophenyl)pyrrolidin-3-yl]-methylcarbamic acid?
[(3S,4R)-3-benzyl-4-(4-fluorophenyl)pyrrolidin-3-yl]-methylcarbamic acid has a molecular weight of 328.39 g/mol, XLogP of 3.10, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-3-benzyl-4-(4-fluorophenyl)pyrrolidin-3-yl]-methylcarbamic acid is sourced from PubChem (CID 123945529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).