[(3S,4R)-1-tert-butyl-4-(3,4-difluorophenyl)pyrrolidin-3-yl]carbamic acid

C15H20F2N2O2 — CID 130275991

IUPAC[(3S,4R)-1-tert-butyl-4-(3,4-difluorophenyl)pyrrolidin-3-yl]carbamic acid
SMILESCC(C)(C)N1C[C@@H](NC(=O)O)[C@H](c2ccc(F)c(F)c2)C1
InChIInChI=1S/C15H20F2N2O2/c1-15(2,3)19-7-10(13(8-19)18-14(20)21)9-4-5-11(16)12(17)6-9/h4-6,10,13,18H,7-8H2,1-3H3,(H,20,21)/t10-,13+/m0/s1
InChIKeyXHKAJXFYZSAPCI-GXFFZTMASA-N
MW298.33 g/mol
LogP2.80
Rot. Bonds2

About [(3S,4R)-1-tert-butyl-4-(3,4-difluorophenyl)pyrrolidin-3-yl]carbamic acid

[(3S,4R)-1-tert-butyl-4-(3,4-difluorophenyl)pyrrolidin-3-yl]carbamic acid (PubChem CID 130275991) has the molecular formula C15H20F2N2O2 and a molecular weight of 298.33 g/mol. Its IUPAC name is [(3S,4R)-1-tert-butyl-4-(3,4-difluorophenyl)pyrrolidin-3-yl]carbamic acid.

Molecular Properties

Compound Name[(3S,4R)-1-tert-butyl-4-(3,4-difluorophenyl)pyrrolidin-3-yl]carbamic acid
PubChem CID130275991
Molecular FormulaC15H20F2N2O2
Molecular Weight298.33 g/mol
Exact Mass298.15
IUPAC Name[(3S,4R)-1-tert-butyl-4-(3,4-difluorophenyl)pyrrolidin-3-yl]carbamic acid
SMILESCC(C)(C)N1C[C@@H](NC(=O)O)[C@H](c2ccc(F)c(F)c2)C1
InChIInChI=1S/C15H20F2N2O2/c1-15(2,3)19-7-10(13(8-19)18-14(20)21)9-4-5-11(16)12(17)6-9/h4-6,10,13,18H,7-8H2,1-3H3,(H,20,21)/t10-,13+/m0/s1
InChIKeyXHKAJXFYZSAPCI-GXFFZTMASA-N
XLogP2.80
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.33
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

[(3S,4R)-4-(3,4-difluorophenyl)-1-[(2S)-1,1,1-trifluoro-3-hydroxypropan-2-yl]pyrrolidin-3-yl]carbamic acid
CID 118128787
tert-butyl N-[(3S,4R)-1-benzyl-4-(3,4-difluorophenyl)pyrrolidin-3-yl]carbamate
CID 58312613
1-tert-butyl-4-(3,5-difluoro-4-methylphenyl)pyrrolidine-3-carboxylic acid
CID 145446628
tert-butyl N-[2-(3,4-difluorophenyl)cyclopropyl]carbamate
CID 76555314
tert-butyl N-[(3S,4R)-4-(3,4-difluorophenyl)pyrrolidin-3-yl]carbamate
CID 123677655
1-tert-butyl-4-(4-chlorophenyl)pyrrolidine-3-carboxylic acid
CID 67357441
4-(3,4-difluorophenyl)-1-methylpyrrolidine-3-carboxylic acid
CID 134162457
(3R)-1-tert-butyl-4-(4-chloro-2-fluorophenyl)pyrrolidine-3-carboxylic acid
CID 175476106
2,4-bis(3,4-difluorophenyl)-1-methylpyrrolidine-3-carboxylic acid
CID 22322837
(3R,4R)-4-[(4-chlorobenzoyl)amino]-3-(3,4-difluorophenyl)piperidine-1-carboxylic acid
CID 68936497
(3R,4S,6S)-4-(3,4-difluorophenyl)-6-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
CID 66724234
1-tert-butyl-3-(4-fluorophenyl)piperidine-4-carboxylic acid;hydrochloride
CID 67463353

Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-1-tert-butyl-4-(3,4-difluorophenyl)pyrrolidin-3-yl]carbamic acid?
The IUPAC name of [(3S,4R)-1-tert-butyl-4-(3,4-difluorophenyl)pyrrolidin-3-yl]carbamic acid (CID 130275991) is [(3S,4R)-1-tert-butyl-4-(3,4-difluorophenyl)pyrrolidin-3-yl]carbamic acid.
What is the SMILES notation for [(3S,4R)-1-tert-butyl-4-(3,4-difluorophenyl)pyrrolidin-3-yl]carbamic acid?
The canonical SMILES for [(3S,4R)-1-tert-butyl-4-(3,4-difluorophenyl)pyrrolidin-3-yl]carbamic acid is CC(C)(C)N1C[C@@H](NC(=O)O)[C@H](c2ccc(F)c(F)c2)C1.
What is the InChIKey of [(3S,4R)-1-tert-butyl-4-(3,4-difluorophenyl)pyrrolidin-3-yl]carbamic acid?
The InChIKey is XHKAJXFYZSAPCI-GXFFZTMASA-N. The full InChI is InChI=1S/C15H20F2N2O2/c1-15(2,3)19-7-10(13(8-19)18-14(20)21)9-4-5-11(16)12(17)6-9/h4-6,10,13,18H,7-8H2,1-3H3,(H,20,21)/t10-,13+/m0/s1.
What are the key properties of [(3S,4R)-1-tert-butyl-4-(3,4-difluorophenyl)pyrrolidin-3-yl]carbamic acid?
[(3S,4R)-1-tert-butyl-4-(3,4-difluorophenyl)pyrrolidin-3-yl]carbamic acid has a molecular weight of 298.33 g/mol, XLogP of 2.80, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-1-tert-butyl-4-(3,4-difluorophenyl)pyrrolidin-3-yl]carbamic acid is sourced from PubChem (CID 130275991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).