(2R)-2-[[[1-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropyl]-methoxycarbonylamino]methyl]pyrrolidine-1-carboxylic acid

C18H20F4N2O4 — CID 155146303

IUPAC(2R)-2-[[[1-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropyl]-methoxycarbonylamino]methyl]pyrrolidine-1-carboxylic acid
SMILESCOC(=O)N(C[C@H]1CCCN1C(=O)O)C1(c2ccc(F)c(C(F)(F)F)c2)CC1
InChIInChI=1S/C18H20F4N2O4/c1-28-16(27)24(10-12-3-2-8-23(12)15(25)26)17(6-7-17)11-4-5-14(19)13(9-11)18(20,21)22/h4-5,9,12H,2-3,6-8,10H2,1H3,(H,25,26)/t12-/m1/s1
InChIKeyRMJYDOQUURKTMW-GFCCVEGCSA-N
MW404.36 g/mol
LogP4.04
Rot. Bonds4

About (2R)-2-[[[1-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropyl]-methoxycarbonylamino]methyl]pyrrolidine-1-carboxylic acid

(2R)-2-[[[1-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropyl]-methoxycarbonylamino]methyl]pyrrolidine-1-carboxylic acid (PubChem CID 155146303) has the molecular formula C18H20F4N2O4 and a molecular weight of 404.36 g/mol. Its IUPAC name is (2R)-2-[[[1-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropyl]-methoxycarbonylamino]methyl]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(2R)-2-[[[1-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropyl]-methoxycarbonylamino]methyl]pyrrolidine-1-carboxylic acid
PubChem CID155146303
Molecular FormulaC18H20F4N2O4
Molecular Weight404.36 g/mol
Exact Mass404.14
IUPAC Name(2R)-2-[[[1-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropyl]-methoxycarbonylamino]methyl]pyrrolidine-1-carboxylic acid
SMILESCOC(=O)N(C[C@H]1CCCN1C(=O)O)C1(c2ccc(F)c(C(F)(F)F)c2)CC1
InChIInChI=1S/C18H20F4N2O4/c1-28-16(27)24(10-12-3-2-8-23(12)15(25)26)17(6-7-17)11-4-5-14(19)13(9-11)18(20,21)22/h4-5,9,12H,2-3,6-8,10H2,1H3,(H,25,26)/t12-/m1/s1
InChIKeyRMJYDOQUURKTMW-GFCCVEGCSA-N
XLogP4.04
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.36
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[cyclopropyloxycarbonyl-[1-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropyl]amino]methyl]pyrrolidine-1-carboxylic acid
CID 155146299
(2S)-2-[[[1-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropyl]-propan-2-yloxycarbonylamino]methyl]pyrrolidine-1-carboxylic acid
CID 155146624
(3R)-3-[[[1-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropyl]-methoxycarbonylamino]methyl]morpholine-4-carboxylic acid
CID 155146211
methyl N-[1-[4-fluoro-3-(trifluoromethyl)phenyl]cyclobutyl]-N-[[(2R)-pyrrolidin-2-yl]methyl]carbamate
CID 163218541
cyclopropyl N-[1-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropyl]-N-[[(2S)-pyrrolidin-2-yl]methyl]carbamate
CID 155699189
(2S)-2-[[[1-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropyl]methyl-sulfinoamino]methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine
CID 175590052
tert-butyl 3-[[1-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropyl]-methoxycarbonylamino]azetidine-1-carboxylate
CID 155146435
ethyl N-(2-amino-2-methylpropyl)-N-[1-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropyl]carbamate
CID 155699138
(2R)-2-[[[1-[4-fluoro-3-(trifluoromethoxy)phenyl]cyclopropyl]amino]methyl]pyrrolidine-1-carboxylic acid
CID 155146557
tert-butyl (2S)-2-[[[1-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropyl]amino]methyl]azetidine-1-carboxylate
CID 155699119
N-[1-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropyl]-N-[[(2R)-pyrrolidin-2-yl]methyl]methanesulfonamide
CID 155146240
4-ethyl-1-[4-fluoro-3-(trifluoromethyl)phenyl]cyclohexan-1-ol
CID 107287038

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[[1-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropyl]-methoxycarbonylamino]methyl]pyrrolidine-1-carboxylic acid?
The IUPAC name of (2R)-2-[[[1-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropyl]-methoxycarbonylamino]methyl]pyrrolidine-1-carboxylic acid (CID 155146303) is (2R)-2-[[[1-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropyl]-methoxycarbonylamino]methyl]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for (2R)-2-[[[1-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropyl]-methoxycarbonylamino]methyl]pyrrolidine-1-carboxylic acid?
The canonical SMILES for (2R)-2-[[[1-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropyl]-methoxycarbonylamino]methyl]pyrrolidine-1-carboxylic acid is COC(=O)N(C[C@H]1CCCN1C(=O)O)C1(c2ccc(F)c(C(F)(F)F)c2)CC1.
What is the InChIKey of (2R)-2-[[[1-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropyl]-methoxycarbonylamino]methyl]pyrrolidine-1-carboxylic acid?
The InChIKey is RMJYDOQUURKTMW-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H20F4N2O4/c1-28-16(27)24(10-12-3-2-8-23(12)15(25)26)17(6-7-17)11-4-5-14(19)13(9-11)18(20,21)22/h4-5,9,12H,2-3,6-8,10H2,1H3,(H,25,26)/t12-/m1/s1.
What are the key properties of (2R)-2-[[[1-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropyl]-methoxycarbonylamino]methyl]pyrrolidine-1-carboxylic acid?
(2R)-2-[[[1-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropyl]-methoxycarbonylamino]methyl]pyrrolidine-1-carboxylic acid has a molecular weight of 404.36 g/mol, XLogP of 4.04, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[[1-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropyl]-methoxycarbonylamino]methyl]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 155146303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).