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

C19H25F5N2O3 — CID 130275614

IUPACtert-butyl-[(3S,4R)-4-(3,4-difluorophenyl)-1-(1,1,1-trifluoro-3-methoxypropan-2-yl)pyrrolidin-3-yl]carbamic acid
SMILESCOCC(N1C[C@@H](N(C(=O)O)C(C)(C)C)[C@H](c2ccc(F)c(F)c2)C1)C(F)(F)F
InChIInChI=1S/C19H25F5N2O3/c1-18(2,3)26(17(27)28)15-9-25(16(10-29-4)19(22,23)24)8-12(15)11-5-6-13(20)14(21)7-11/h5-7,12,15-16H,8-10H2,1-4H3,(H,27,28)/t12-,15+,16?/m0/s1
InChIKeyVUKWKXVPOHUPEF-PNMZXMJCSA-N
MW424.41 g/mol
LogP4.09
Rot. Bonds5

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

tert-butyl-[(3S,4R)-4-(3,4-difluorophenyl)-1-(1,1,1-trifluoro-3-methoxypropan-2-yl)pyrrolidin-3-yl]carbamic acid (PubChem CID 130275614) has the molecular formula C19H25F5N2O3 and a molecular weight of 424.41 g/mol. Its IUPAC name is tert-butyl-[(3S,4R)-4-(3,4-difluorophenyl)-1-(1,1,1-trifluoro-3-methoxypropan-2-yl)pyrrolidin-3-yl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[(3S,4R)-4-(3,4-difluorophenyl)-1-(1,1,1-trifluoro-3-methoxypropan-2-yl)pyrrolidin-3-yl]carbamic acid
PubChem CID130275614
Molecular FormulaC19H25F5N2O3
Molecular Weight424.41 g/mol
Exact Mass424.18
IUPAC Nametert-butyl-[(3S,4R)-4-(3,4-difluorophenyl)-1-(1,1,1-trifluoro-3-methoxypropan-2-yl)pyrrolidin-3-yl]carbamic acid
SMILESCOCC(N1C[C@@H](N(C(=O)O)C(C)(C)C)[C@H](c2ccc(F)c(F)c2)C1)C(F)(F)F
InChIInChI=1S/C19H25F5N2O3/c1-18(2,3)26(17(27)28)15-9-25(16(10-29-4)19(22,23)24)8-12(15)11-5-6-13(20)14(21)7-11/h5-7,12,15-16H,8-10H2,1-4H3,(H,27,28)/t12-,15+,16?/m0/s1
InChIKeyVUKWKXVPOHUPEF-PNMZXMJCSA-N
XLogP4.09
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.41
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl N-[1-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropyl]-N-[[(2R)-1-methylpyrrolidin-2-yl]methyl]carbamate
CID 155699169
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CID 92549298
3-[2-[2-(3-Fluorophenyl)-4-methylpyrrolidin-1-yl]ethyl]-1,3-oxazolidin-2-one
CID 71988855
3-[1-[(3S)-3-phenylbutyl]piperidin-4-yl]-1,3-oxazolidin-2-one
CID 97928648
1-[(2S,3R)-2-benzyl-3-morpholin-4-ylpyrrolidin-1-yl]-3-methoxypropan-1-one;2,2,2-trifluoroacetic acid
CID 127023537
1-[(3R,4S)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]-2-(2,2,3,3-tetrafluoropropoxy)ethanone
CID 164637970
(3S,4R)-3-(tert-butylamino)-4-(2,4-difluorophenyl)pyrrolidine-1-carboxylic acid
CID 67231367
(3S,4R)-3-(tert-butylamino)-4-(4-fluorophenyl)pyrrolidine-1-carboxylic acid
CID 67231523
(3R,4S)-3-(tert-butylamino)-4-(4-fluorophenyl)pyrrolidine-1-carboxylic acid
CID 67232443
(3S,4R)-3-(tert-butylamino)-4-(3,4-difluorophenyl)pyrrolidine-1-carboxylic acid
CID 67233560
[(2S)-2-(4-fluorophenyl)-4-(3-morpholin-4-ylazetidin-1-yl)butyl]-methylcarbamic acid
CID 68978723
(3S)-3-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl-propan-2-ylamino]pyrrolidine-1-carboxylic acid
CID 69059025

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(3S,4R)-4-(3,4-difluorophenyl)-1-(1,1,1-trifluoro-3-methoxypropan-2-yl)pyrrolidin-3-yl]carbamic acid?
The IUPAC name of tert-butyl-[(3S,4R)-4-(3,4-difluorophenyl)-1-(1,1,1-trifluoro-3-methoxypropan-2-yl)pyrrolidin-3-yl]carbamic acid (CID 130275614) is tert-butyl-[(3S,4R)-4-(3,4-difluorophenyl)-1-(1,1,1-trifluoro-3-methoxypropan-2-yl)pyrrolidin-3-yl]carbamic acid.
What is the SMILES notation for tert-butyl-[(3S,4R)-4-(3,4-difluorophenyl)-1-(1,1,1-trifluoro-3-methoxypropan-2-yl)pyrrolidin-3-yl]carbamic acid?
The canonical SMILES for tert-butyl-[(3S,4R)-4-(3,4-difluorophenyl)-1-(1,1,1-trifluoro-3-methoxypropan-2-yl)pyrrolidin-3-yl]carbamic acid is COCC(N1C[C@@H](N(C(=O)O)C(C)(C)C)[C@H](c2ccc(F)c(F)c2)C1)C(F)(F)F.
What is the InChIKey of tert-butyl-[(3S,4R)-4-(3,4-difluorophenyl)-1-(1,1,1-trifluoro-3-methoxypropan-2-yl)pyrrolidin-3-yl]carbamic acid?
The InChIKey is VUKWKXVPOHUPEF-PNMZXMJCSA-N. The full InChI is InChI=1S/C19H25F5N2O3/c1-18(2,3)26(17(27)28)15-9-25(16(10-29-4)19(22,23)24)8-12(15)11-5-6-13(20)14(21)7-11/h5-7,12,15-16H,8-10H2,1-4H3,(H,27,28)/t12-,15+,16?/m0/s1.
What are the key properties of tert-butyl-[(3S,4R)-4-(3,4-difluorophenyl)-1-(1,1,1-trifluoro-3-methoxypropan-2-yl)pyrrolidin-3-yl]carbamic acid?
tert-butyl-[(3S,4R)-4-(3,4-difluorophenyl)-1-(1,1,1-trifluoro-3-methoxypropan-2-yl)pyrrolidin-3-yl]carbamic acid has a molecular weight of 424.41 g/mol, XLogP of 4.09, 5 rotatable bonds, 1 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-(1,1,1-trifluoro-3-methoxypropan-2-yl)pyrrolidin-3-yl]carbamic acid is sourced from PubChem (CID 130275614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).