tert-butyl N-[(3S,4R)-1-(2-methoxyethyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]carbamate

C19H27F3N2O3 — CID 130276006

IUPACtert-butyl N-[(3S,4R)-1-(2-methoxyethyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]carbamate
SMILESCOCCN1C[C@@H](NC(=O)OC(C)(C)C)[C@H](c2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C19H27F3N2O3/c1-18(2,3)27-17(25)23-16-12-24(8-9-26-4)11-15(16)13-6-5-7-14(10-13)19(20,21)22/h5-7,10,15-16H,8-9,11-12H2,1-4H3,(H,23,25)/t15-,16+/m0/s1
InChIKeyNBHRSXYNDPQZMB-JKSUJKDBSA-N
MW388.43 g/mol
LogP3.64
Rot. Bonds5

About tert-butyl N-[(3S,4R)-1-(2-methoxyethyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]carbamate

tert-butyl N-[(3S,4R)-1-(2-methoxyethyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]carbamate (PubChem CID 130276006) has the molecular formula C19H27F3N2O3 and a molecular weight of 388.43 g/mol. Its IUPAC name is tert-butyl N-[(3S,4R)-1-(2-methoxyethyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S,4R)-1-(2-methoxyethyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]carbamate
PubChem CID130276006
Molecular FormulaC19H27F3N2O3
Molecular Weight388.43 g/mol
Exact Mass388.20
IUPAC Nametert-butyl N-[(3S,4R)-1-(2-methoxyethyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]carbamate
SMILESCOCCN1C[C@@H](NC(=O)OC(C)(C)C)[C@H](c2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C19H27F3N2O3/c1-18(2,3)27-17(25)23-16-12-24(8-9-26-4)11-15(16)13-6-5-7-14(10-13)19(20,21)22/h5-7,10,15-16H,8-9,11-12H2,1-4H3,(H,23,25)/t15-,16+/m0/s1
InChIKeyNBHRSXYNDPQZMB-JKSUJKDBSA-N
XLogP3.64
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.43
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[(4R)-4-(3-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamate
CID 146300570
[(3S,4R)-1-(2-methoxyethyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]carbamic acid
CID 118128720
1-(4,5-dimethyl-2-phenylpyrazol-3-yl)-3-[1-(2-methoxyethyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]urea
CID 123158042
N-[(3S,4R)-4-(3-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]acetamide
CID 126731076
tert-butyl N-[4-phenyl-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamate
CID 175382566
tert-butyl N-[(3S,4S)-1-benzyl-4-(3-fluorophenyl)pyrrolidin-3-yl]carbamate
CID 125181078
tert-butyl N-[(3R,4R)-1-benzyl-4-phenylpyrrolidin-3-yl]carbamate
CID 124748766
tert-butyl N-[(3S,4R)-1-(2-methoxypropyl)-4-phenylpyrrolidin-3-yl]carbamate
CID 175109136
[(3S)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]urea
CID 144628967
tert-butyl N-[2-[[3-(trifluoromethyl)phenyl]methylamino]cyclopropyl]carbamate
CID 107238059
tert-butyl N-[(3S,4R)-1-benzyl-4-(3,4-difluorophenyl)pyrrolidin-3-yl]carbamate
CID 58312613
tert-butyl N-[(3S,4R)-4-(3-fluorophenyl)-1-propanoylpyrrolidin-3-yl]carbamate
CID 126818832

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S,4R)-1-(2-methoxyethyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S,4R)-1-(2-methoxyethyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]carbamate (CID 130276006) is tert-butyl N-[(3S,4R)-1-(2-methoxyethyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S,4R)-1-(2-methoxyethyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S,4R)-1-(2-methoxyethyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]carbamate is COCCN1C[C@@H](NC(=O)OC(C)(C)C)[C@H](c2cccc(C(F)(F)F)c2)C1.
What is the InChIKey of tert-butyl N-[(3S,4R)-1-(2-methoxyethyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]carbamate?
The InChIKey is NBHRSXYNDPQZMB-JKSUJKDBSA-N. The full InChI is InChI=1S/C19H27F3N2O3/c1-18(2,3)27-17(25)23-16-12-24(8-9-26-4)11-15(16)13-6-5-7-14(10-13)19(20,21)22/h5-7,10,15-16H,8-9,11-12H2,1-4H3,(H,23,25)/t15-,16+/m0/s1.
What are the key properties of tert-butyl N-[(3S,4R)-1-(2-methoxyethyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]carbamate?
tert-butyl N-[(3S,4R)-1-(2-methoxyethyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]carbamate has a molecular weight of 388.43 g/mol, XLogP of 3.64, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S,4R)-1-(2-methoxyethyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 130276006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).