tert-butyl N-[4-(difluoromethyl)-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]carbamate

C18H26F2N2O2 — CID 11427787

IUPACtert-butyl N-[4-(difluoromethyl)-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]carbamate
SMILESC[C@H](c1ccccc1)N1CC(NC(=O)OC(C)(C)C)C(C(F)F)C1
InChIInChI=1S/C18H26F2N2O2/c1-12(13-8-6-5-7-9-13)22-10-14(16(19)20)15(11-22)21-17(23)24-18(2,3)4/h5-9,12,14-16H,10-11H2,1-4H3,(H,21,23)/t12-,14?,15?/m1/s1
InChIKeyOVSLEKUNDHIXAT-LRVUVFPRSA-N
MW340.41 g/mol
LogP3.84
Rot. Bonds4

About tert-butyl N-[4-(difluoromethyl)-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]carbamate

tert-butyl N-[4-(difluoromethyl)-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]carbamate (PubChem CID 11427787) has the molecular formula C18H26F2N2O2 and a molecular weight of 340.41 g/mol. Its IUPAC name is tert-butyl N-[4-(difluoromethyl)-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-(difluoromethyl)-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]carbamate
PubChem CID11427787
Molecular FormulaC18H26F2N2O2
Molecular Weight340.41 g/mol
Exact Mass340.20
IUPAC Nametert-butyl N-[4-(difluoromethyl)-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]carbamate
SMILESC[C@H](c1ccccc1)N1CC(NC(=O)OC(C)(C)C)C(C(F)F)C1
InChIInChI=1S/C18H26F2N2O2/c1-12(13-8-6-5-7-9-13)22-10-14(16(19)20)15(11-22)21-17(23)24-18(2,3)4/h5-9,12,14-16H,10-11H2,1-4H3,(H,21,23)/t12-,14?,15?/m1/s1
InChIKeyOVSLEKUNDHIXAT-LRVUVFPRSA-N
XLogP3.84
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.41
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-[1-(benzylamino)-3-phenylpropan-2-yl]carbamate
CID 3449857
N-(S)-Pyrrolidin-3-yl-N-(2-trifluoromethyl-benzyl)-isobutyramide
CID 11602095
(S)-N-(2-fluoro-4-(trifluoromethyl)benzyl)-N-(pyrrolidin-3-yl)isobutyramide
CID 44578112
ethyl N-[1-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropyl]-N-[[(2S)-pyrrolidin-2-yl]methyl]carbamate
CID 155699165
tert-butyl (3R)-3-phenylpiperazine-1-carboxylate
CID 7015616
(S)-tert-Butyl (1-amino-3-phenylpropan-2-yl)carbamate
CID 10422234
(S)-ethyl biphenyl-2-ylmethyl(pyrrolidin-3-yl)carbamate
CID 24962988
{1-Benzyl-2-oxo-2-[2-(3,3,3-trifluoro-1-isopropyl-2-oxo-propylcarbamoyl)-pyrrolidin-1-yl]-ethyl}-carbamic acid tert-butyl ester
CID 44353326
{1-[2-(1-Benzyl-3,3,3-trifluoro-2-oxo-propylcarbamoyl)-pyrrolidine-1-carbonyl]-2-methyl-propyl}-carbamic acid tert-butyl ester
CID 44366594
isopropyl (2S,4R)-2-{[(2,5-difluorobenzyl)amino]methyl}-4-mercaptopyrrolidine-1-carboxylate
CID 44400838
Biphenyl-2-ylmethyl-(R)-pyrrolidin-3-yl-carbamic acid ethyl ester
CID 44578271
Biphenyl-2-ylmethyl-(S)-pyrrolidin-3-yl-carbamic acid isopropyl ester
CID 44578370

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-(difluoromethyl)-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[4-(difluoromethyl)-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]carbamate (CID 11427787) is tert-butyl N-[4-(difluoromethyl)-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[4-(difluoromethyl)-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[4-(difluoromethyl)-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]carbamate is C[C@H](c1ccccc1)N1CC(NC(=O)OC(C)(C)C)C(C(F)F)C1.
What is the InChIKey of tert-butyl N-[4-(difluoromethyl)-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]carbamate?
The InChIKey is OVSLEKUNDHIXAT-LRVUVFPRSA-N. The full InChI is InChI=1S/C18H26F2N2O2/c1-12(13-8-6-5-7-9-13)22-10-14(16(19)20)15(11-22)21-17(23)24-18(2,3)4/h5-9,12,14-16H,10-11H2,1-4H3,(H,21,23)/t12-,14?,15?/m1/s1.
What are the key properties of tert-butyl N-[4-(difluoromethyl)-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]carbamate?
tert-butyl N-[4-(difluoromethyl)-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]carbamate has a molecular weight of 340.41 g/mol, XLogP of 3.84, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-(difluoromethyl)-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 11427787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).