(2S,3R,4S)-3-amino-2-benzyl-2-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-1-carboxylic acid

C19H19ClF2N2O2 — CID 175170052

IUPAC(2S,3R,4S)-3-amino-2-benzyl-2-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-1-carboxylic acid
SMILESN[C@H]1[C@@H](F)CN(C(=O)O)[C@@]1(Cc1ccccc1)Cc1cccc(Cl)c1F
InChIInChI=1S/C19H19ClF2N2O2/c20-14-8-4-7-13(16(14)22)10-19(9-12-5-2-1-3-6-12)17(23)15(21)11-24(19)18(25)26/h1-8,15,17H,9-11,23H2,(H,25,26)/t15-,17-,19-/m0/s1
InChIKeyTWAHPOAEIYRCBN-IEZWGBDMSA-N
MW380.82 g/mol
LogP3.66
Rot. Bonds4

About (2S,3R,4S)-3-amino-2-benzyl-2-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-1-carboxylic acid

(2S,3R,4S)-3-amino-2-benzyl-2-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-1-carboxylic acid (PubChem CID 175170052) has the molecular formula C19H19ClF2N2O2 and a molecular weight of 380.82 g/mol. Its IUPAC name is (2S,3R,4S)-3-amino-2-benzyl-2-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(2S,3R,4S)-3-amino-2-benzyl-2-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-1-carboxylic acid
PubChem CID175170052
Molecular FormulaC19H19ClF2N2O2
Molecular Weight380.82 g/mol
Exact Mass380.11
IUPAC Name(2S,3R,4S)-3-amino-2-benzyl-2-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-1-carboxylic acid
SMILESN[C@H]1[C@@H](F)CN(C(=O)O)[C@@]1(Cc1ccccc1)Cc1cccc(Cl)c1F
InChIInChI=1S/C19H19ClF2N2O2/c20-14-8-4-7-13(16(14)22)10-19(9-12-5-2-1-3-6-12)17(23)15(21)11-24(19)18(25)26/h1-8,15,17H,9-11,23H2,(H,25,26)/t15-,17-,19-/m0/s1
InChIKeyTWAHPOAEIYRCBN-IEZWGBDMSA-N
XLogP3.66
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.82
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2S,3S,4S)-2-benzyl-2-[(3-chloro-2-fluorophenyl)methyl]-4-fluoro-3-(trifluoromethylsulfonyloxy)pyrrolidine-1-carboxylic acid
CID 175360918
1-[(3-chloro-2-fluorophenyl)methyl]cyclopropan-1-ol
CID 117289578
benzyl (2S,3S,4S)-2-[(3-chloro-2-fluorophenyl)methyl]-4-fluoro-3-(trifluoromethylsulfonyloxy)pyrrolidine-1-carboxylate
CID 154617356
2-(3-chloro-2-fluorophenyl)acetamide
CID 91291585
4-[(3-chloro-2-fluorophenyl)methyl]-4-fluorocyclohexan-1-amine
CID 102864805
4-[(3-chloro-2-fluorophenyl)methyl]-1-azabicyclo[3.2.1]octan-4-ol
CID 102857072
benzyl 2-[(3-chloro-2-fluorophenyl)methyl]-4-fluoro-3-[(2,2,2-trifluoroacetyl)amino]pyrrolidine-1-carboxylate
CID 169083896
[1-[(3-chloro-2-fluorophenyl)methyl]cyclopentyl]methanol
CID 102863615
1-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide
CID 121416136
N-benzyl-2-[(3-chloro-2-fluorophenyl)methylamino]acetamide
CID 115695815
benzyl (2S,3R,4S)-2-[(3-chloro-2-fluorophenyl)methyl]-3-(ethylsulfonylamino)-4-fluoropyrrolidine-1-carboxylate
CID 154617141
[1-[(3-chloro-2-fluorophenyl)methyl]cyclohexyl]methanol
CID 102863614

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S)-3-amino-2-benzyl-2-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-1-carboxylic acid?
The IUPAC name of (2S,3R,4S)-3-amino-2-benzyl-2-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-1-carboxylic acid (CID 175170052) is (2S,3R,4S)-3-amino-2-benzyl-2-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-1-carboxylic acid.
What is the SMILES notation for (2S,3R,4S)-3-amino-2-benzyl-2-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-1-carboxylic acid?
The canonical SMILES for (2S,3R,4S)-3-amino-2-benzyl-2-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-1-carboxylic acid is N[C@H]1[C@@H](F)CN(C(=O)O)[C@@]1(Cc1ccccc1)Cc1cccc(Cl)c1F.
What is the InChIKey of (2S,3R,4S)-3-amino-2-benzyl-2-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-1-carboxylic acid?
The InChIKey is TWAHPOAEIYRCBN-IEZWGBDMSA-N. The full InChI is InChI=1S/C19H19ClF2N2O2/c20-14-8-4-7-13(16(14)22)10-19(9-12-5-2-1-3-6-12)17(23)15(21)11-24(19)18(25)26/h1-8,15,17H,9-11,23H2,(H,25,26)/t15-,17-,19-/m0/s1.
What are the key properties of (2S,3R,4S)-3-amino-2-benzyl-2-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-1-carboxylic acid?
(2S,3R,4S)-3-amino-2-benzyl-2-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-1-carboxylic acid has a molecular weight of 380.82 g/mol, XLogP of 3.66, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S)-3-amino-2-benzyl-2-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-1-carboxylic acid is sourced from PubChem (CID 175170052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).