[(3S,4R)-1-benzyl-4-(2,4-difluoro-5-methylphenyl)pyrrolidin-3-yl]carbamic acid

C19H20F2N2O2 — CID 154371099

IUPAC[(3S,4R)-1-benzyl-4-(2,4-difluoro-5-methylphenyl)pyrrolidin-3-yl]carbamic acid
SMILESCc1cc([C@@H]2CN(Cc3ccccc3)C[C@H]2NC(=O)O)c(F)cc1F
InChIInChI=1S/C19H20F2N2O2/c1-12-7-14(17(21)8-16(12)20)15-10-23(11-18(15)22-19(24)25)9-13-5-3-2-4-6-13/h2-8,15,18,22H,9-11H2,1H3,(H,24,25)/t15-,18+/m0/s1
InChIKeyXFTCZZNZNXODBD-MAUKXSAKSA-N
MW346.38 g/mol
LogP3.51
Rot. Bonds4

About [(3S,4R)-1-benzyl-4-(2,4-difluoro-5-methylphenyl)pyrrolidin-3-yl]carbamic acid

[(3S,4R)-1-benzyl-4-(2,4-difluoro-5-methylphenyl)pyrrolidin-3-yl]carbamic acid (PubChem CID 154371099) has the molecular formula C19H20F2N2O2 and a molecular weight of 346.38 g/mol. Its IUPAC name is [(3S,4R)-1-benzyl-4-(2,4-difluoro-5-methylphenyl)pyrrolidin-3-yl]carbamic acid.

Molecular Properties

Compound Name[(3S,4R)-1-benzyl-4-(2,4-difluoro-5-methylphenyl)pyrrolidin-3-yl]carbamic acid
PubChem CID154371099
Molecular FormulaC19H20F2N2O2
Molecular Weight346.38 g/mol
Exact Mass346.15
IUPAC Name[(3S,4R)-1-benzyl-4-(2,4-difluoro-5-methylphenyl)pyrrolidin-3-yl]carbamic acid
SMILESCc1cc([C@@H]2CN(Cc3ccccc3)C[C@H]2NC(=O)O)c(F)cc1F
InChIInChI=1S/C19H20F2N2O2/c1-12-7-14(17(21)8-16(12)20)15-10-23(11-18(15)22-19(24)25)9-13-5-3-2-4-6-13/h2-8,15,18,22H,9-11H2,1H3,(H,24,25)/t15-,18+/m0/s1
InChIKeyXFTCZZNZNXODBD-MAUKXSAKSA-N
XLogP3.51
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.38
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-1-benzyl-4-(2,4-difluoro-5-methylphenyl)pyrrolidin-3-yl]carbamic acid?
The IUPAC name of [(3S,4R)-1-benzyl-4-(2,4-difluoro-5-methylphenyl)pyrrolidin-3-yl]carbamic acid (CID 154371099) is [(3S,4R)-1-benzyl-4-(2,4-difluoro-5-methylphenyl)pyrrolidin-3-yl]carbamic acid.
What is the SMILES notation for [(3S,4R)-1-benzyl-4-(2,4-difluoro-5-methylphenyl)pyrrolidin-3-yl]carbamic acid?
The canonical SMILES for [(3S,4R)-1-benzyl-4-(2,4-difluoro-5-methylphenyl)pyrrolidin-3-yl]carbamic acid is Cc1cc([C@@H]2CN(Cc3ccccc3)C[C@H]2NC(=O)O)c(F)cc1F.
What is the InChIKey of [(3S,4R)-1-benzyl-4-(2,4-difluoro-5-methylphenyl)pyrrolidin-3-yl]carbamic acid?
The InChIKey is XFTCZZNZNXODBD-MAUKXSAKSA-N. The full InChI is InChI=1S/C19H20F2N2O2/c1-12-7-14(17(21)8-16(12)20)15-10-23(11-18(15)22-19(24)25)9-13-5-3-2-4-6-13/h2-8,15,18,22H,9-11H2,1H3,(H,24,25)/t15-,18+/m0/s1.
What are the key properties of [(3S,4R)-1-benzyl-4-(2,4-difluoro-5-methylphenyl)pyrrolidin-3-yl]carbamic acid?
[(3S,4R)-1-benzyl-4-(2,4-difluoro-5-methylphenyl)pyrrolidin-3-yl]carbamic acid has a molecular weight of 346.38 g/mol, XLogP of 3.51, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-1-benzyl-4-(2,4-difluoro-5-methylphenyl)pyrrolidin-3-yl]carbamic acid is sourced from PubChem (CID 154371099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).