(2S,4S)-4-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid

C18H25FN2O4 — CID 58253189

IUPAC(2S,4S)-4-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
SMILESC[C@H](N[C@H]1C[C@@H](C(=O)O)N(C(=O)OC(C)(C)C)C1)c1ccc(F)cc1
InChIInChI=1S/C18H25FN2O4/c1-11(12-5-7-13(19)8-6-12)20-14-9-15(16(22)23)21(10-14)17(24)25-18(2,3)4/h5-8,11,14-15,20H,9-10H2,1-4H3,(H,22,23)/t11-,14-,15-/m0/s1
InChIKeyKKDBRRKGRKJPKO-CQDKDKBSSA-N
MW352.41 g/mol
LogP2.94
Rot. Bonds4

About (2S,4S)-4-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid

(2S,4S)-4-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid (PubChem CID 58253189) has the molecular formula C18H25FN2O4 and a molecular weight of 352.41 g/mol. Its IUPAC name is (2S,4S)-4-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-4-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
PubChem CID58253189
Molecular FormulaC18H25FN2O4
Molecular Weight352.41 g/mol
Exact Mass352.18
IUPAC Name(2S,4S)-4-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
SMILESC[C@H](N[C@H]1C[C@@H](C(=O)O)N(C(=O)OC(C)(C)C)C1)c1ccc(F)cc1
InChIInChI=1S/C18H25FN2O4/c1-11(12-5-7-13(19)8-6-12)20-14-9-15(16(22)23)21(10-14)17(24)25-18(2,3)4/h5-8,11,14-15,20H,9-10H2,1-4H3,(H,22,23)/t11-,14-,15-/m0/s1
InChIKeyKKDBRRKGRKJPKO-CQDKDKBSSA-N
XLogP2.94
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.41
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4S)-4-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid (CID 58253189) is (2S,4S)-4-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4S)-4-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4S)-4-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid is C[C@H](N[C@H]1C[C@@H](C(=O)O)N(C(=O)OC(C)(C)C)C1)c1ccc(F)cc1.
What is the InChIKey of (2S,4S)-4-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
The InChIKey is KKDBRRKGRKJPKO-CQDKDKBSSA-N. The full InChI is InChI=1S/C18H25FN2O4/c1-11(12-5-7-13(19)8-6-12)20-14-9-15(16(22)23)21(10-14)17(24)25-18(2,3)4/h5-8,11,14-15,20H,9-10H2,1-4H3,(H,22,23)/t11-,14-,15-/m0/s1.
What are the key properties of (2S,4S)-4-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
(2S,4S)-4-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid has a molecular weight of 352.41 g/mol, XLogP of 2.94, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 58253189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).