tert-butyl-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-hydroxyethyl)pyrrolidin-3-yl]carbamic acid

C17H24F2N2O3 — CID 130275955

IUPACtert-butyl-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-hydroxyethyl)pyrrolidin-3-yl]carbamic acid
SMILESCC(C)(C)N(C(=O)O)[C@@H]1CN(CCO)C[C@H]1c1ccc(F)c(F)c1
InChIInChI=1S/C17H24F2N2O3/c1-17(2,3)21(16(23)24)15-10-20(6-7-22)9-12(15)11-4-5-13(18)14(19)8-11/h4-5,8,12,15,22H,6-7,9-10H2,1-3H3,(H,23,24)/t12-,15+/m0/s1
InChIKeySROVSSFFRMLYQA-SWLSCSKDSA-N
MW342.39 g/mol
LogP2.50
Rot. Bonds4

About tert-butyl-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-hydroxyethyl)pyrrolidin-3-yl]carbamic acid

tert-butyl-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-hydroxyethyl)pyrrolidin-3-yl]carbamic acid (PubChem CID 130275955) has the molecular formula C17H24F2N2O3 and a molecular weight of 342.39 g/mol. Its IUPAC name is tert-butyl-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-hydroxyethyl)pyrrolidin-3-yl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-hydroxyethyl)pyrrolidin-3-yl]carbamic acid
PubChem CID130275955
Molecular FormulaC17H24F2N2O3
Molecular Weight342.39 g/mol
Exact Mass342.18
IUPAC Nametert-butyl-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-hydroxyethyl)pyrrolidin-3-yl]carbamic acid
SMILESCC(C)(C)N(C(=O)O)[C@@H]1CN(CCO)C[C@H]1c1ccc(F)c(F)c1
InChIInChI=1S/C17H24F2N2O3/c1-17(2,3)21(16(23)24)15-10-20(6-7-22)9-12(15)11-4-5-13(18)14(19)8-11/h4-5,8,12,15,22H,6-7,9-10H2,1-3H3,(H,23,24)/t12-,15+/m0/s1
InChIKeySROVSSFFRMLYQA-SWLSCSKDSA-N
XLogP2.50
TPSA64.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.39
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3R,3aS,9aR)-1-acetyl-3-(3-fluorophenyl)-3,3a,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-4-yl]ethanone
CID 92549261
tert-butyl N-[(3R,4S)-4-(3-fluorophenyl)-1-(2-hydroxyacetyl)pyrrolidin-3-yl]carbamate
CID 164635771
2-[(3R)-3-(2-fluorophenyl)-2,2-dimethylpyrrolidin-1-yl]ethanol
CID 164639543
(2R,4S)-4-[(4-fluorophenyl)methyl]-2-methylpyrrolidine-1-carboxylic acid
CID 57255905
3-Amino-4-(3-fluorophenyl)pyrrolidine-1-carboxylic acid
CID 66715086
tert-butyl-[(2S)-1-(2,6-difluorophenyl)-3-hydroxypropan-2-yl]carbamic acid
CID 67066068
tert-butyl-[(E,2S,3S)-1-hydroxy-3-[4-(trifluoromethyl)phenyl]hex-4-en-2-yl]carbamic acid
CID 67089317
tert-butyl-[(2S,3S)-1-hydroxy-3-[4-(trifluoromethyl)phenyl]hex-4-en-2-yl]carbamic acid
CID 67089318
tert-butyl-[(2S,3S)-1-hydroxy-3-[4-(trifluoromethyl)phenyl]hexan-2-yl]carbamic acid
CID 67089336
tert-butyl-[(2S,3S)-1-hydroxy-3-[4-(trifluoromethyl)phenyl]butan-2-yl]carbamic acid
CID 67089370
tert-butyl-[(2S)-1-hydroxy-3-[4-(trifluoromethyl)phenyl]hex-4-en-2-yl]carbamic acid
CID 67145370
(3S,4R)-3-(tert-butylamino)-4-(2,4-difluorophenyl)pyrrolidine-1-carboxylic acid
CID 67231367

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-hydroxyethyl)pyrrolidin-3-yl]carbamic acid?
The IUPAC name of tert-butyl-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-hydroxyethyl)pyrrolidin-3-yl]carbamic acid (CID 130275955) is tert-butyl-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-hydroxyethyl)pyrrolidin-3-yl]carbamic acid.
What is the SMILES notation for tert-butyl-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-hydroxyethyl)pyrrolidin-3-yl]carbamic acid?
The canonical SMILES for tert-butyl-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-hydroxyethyl)pyrrolidin-3-yl]carbamic acid is CC(C)(C)N(C(=O)O)[C@@H]1CN(CCO)C[C@H]1c1ccc(F)c(F)c1.
What is the InChIKey of tert-butyl-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-hydroxyethyl)pyrrolidin-3-yl]carbamic acid?
The InChIKey is SROVSSFFRMLYQA-SWLSCSKDSA-N. The full InChI is InChI=1S/C17H24F2N2O3/c1-17(2,3)21(16(23)24)15-10-20(6-7-22)9-12(15)11-4-5-13(18)14(19)8-11/h4-5,8,12,15,22H,6-7,9-10H2,1-3H3,(H,23,24)/t12-,15+/m0/s1.
What are the key properties of tert-butyl-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-hydroxyethyl)pyrrolidin-3-yl]carbamic acid?
tert-butyl-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-hydroxyethyl)pyrrolidin-3-yl]carbamic acid has a molecular weight of 342.39 g/mol, XLogP of 2.50, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-hydroxyethyl)pyrrolidin-3-yl]carbamic acid is sourced from PubChem (CID 130275955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).