ethyl N-[(3S)-pyrrolidin-3-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]carbamate

C15H19F3N2O2 — CID 44578372

IUPACethyl N-[(3S)-pyrrolidin-3-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]carbamate
SMILESCCOC(=O)N(Cc1ccccc1C(F)(F)F)[C@H]1CCNC1
InChIInChI=1S/C15H19F3N2O2/c1-2-22-14(21)20(12-7-8-19-9-12)10-11-5-3-4-6-13(11)15(16,17)18/h3-6,12,19H,2,7-10H2,1H3/t12-/m0/s1
InChIKeyFFJNDOUWRPDJJX-LBPRGKRZSA-N
MW316.32 g/mol
LogP3.03
Rot. Bonds4

About ethyl N-[(3S)-pyrrolidin-3-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]carbamate

ethyl N-[(3S)-pyrrolidin-3-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]carbamate (PubChem CID 44578372) has the molecular formula C15H19F3N2O2 and a molecular weight of 316.32 g/mol. Its IUPAC name is ethyl N-[(3S)-pyrrolidin-3-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]carbamate.

Molecular Properties

Compound Nameethyl N-[(3S)-pyrrolidin-3-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]carbamate
PubChem CID44578372
Molecular FormulaC15H19F3N2O2
Molecular Weight316.32 g/mol
Exact Mass316.14
IUPAC Nameethyl N-[(3S)-pyrrolidin-3-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]carbamate
SMILESCCOC(=O)N(Cc1ccccc1C(F)(F)F)[C@H]1CCNC1
InChIInChI=1S/C15H19F3N2O2/c1-2-22-14(21)20(12-7-8-19-9-12)10-11-5-3-4-6-13(11)15(16,17)18/h3-6,12,19H,2,7-10H2,1H3/t12-/m0/s1
InChIKeyFFJNDOUWRPDJJX-LBPRGKRZSA-N
XLogP3.03
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.32
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(S)-pyrrolidin-3-yl-(tetrahydro-pyran-4-yl)-(2-trifluoromethyl-benzyl)-amine
CID 11301893
N-(S)-Pyrrolidin-3-yl-N-(2-trifluoromethyl-benzyl)-isobutyramide
CID 11602095
(2S)-1-ethyl-5-oxo-N-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 49864952
ethyl N-[1-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropyl]-N-[[(2S)-pyrrolidin-2-yl]methyl]carbamate
CID 155699165
(S)-ethyl biphenyl-2-ylmethyl(pyrrolidin-3-yl)carbamate
CID 24962988
Biphenyl-2-ylmethyl-(S)-pyrrolidin-3-yl-carbamic acid methyl ester
CID 25195291
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
(2-Isopropyl-benzyl)-(S)-pyrrolidin-3-yl-carbamic acid ethyl ester
CID 44578371
(S)-N-(pyrrolidin-3-yl)-N-(2-(trifluoromethyl)benzyl)cyclobutanecarboxamide
CID 45269351
US10781211, Example 265
CID 132131813

Frequently Asked Questions

What is the IUPAC name of ethyl N-[(3S)-pyrrolidin-3-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]carbamate?
The IUPAC name of ethyl N-[(3S)-pyrrolidin-3-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]carbamate (CID 44578372) is ethyl N-[(3S)-pyrrolidin-3-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]carbamate.
What is the SMILES notation for ethyl N-[(3S)-pyrrolidin-3-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]carbamate?
The canonical SMILES for ethyl N-[(3S)-pyrrolidin-3-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]carbamate is CCOC(=O)N(Cc1ccccc1C(F)(F)F)[C@H]1CCNC1.
What is the InChIKey of ethyl N-[(3S)-pyrrolidin-3-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]carbamate?
The InChIKey is FFJNDOUWRPDJJX-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H19F3N2O2/c1-2-22-14(21)20(12-7-8-19-9-12)10-11-5-3-4-6-13(11)15(16,17)18/h3-6,12,19H,2,7-10H2,1H3/t12-/m0/s1.
What are the key properties of ethyl N-[(3S)-pyrrolidin-3-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]carbamate?
ethyl N-[(3S)-pyrrolidin-3-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]carbamate has a molecular weight of 316.32 g/mol, XLogP of 3.03, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[(3S)-pyrrolidin-3-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]carbamate is sourced from PubChem (CID 44578372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).