(2S)-1-[(4-fluorophenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid;N-propan-2-ylpropan-2-amine

C18H27FN2O3 — CID 3042468

IUPAC(2S)-1-[(4-fluorophenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid;N-propan-2-ylpropan-2-amine
SMILESCC(C)NC(C)C.O=C(O)[C@@H]1CCC(=O)N1Cc1ccc(F)cc1
InChIInChI=1S/C12H12FNO3.C6H15N/c13-9-3-1-8(2-4-9)7-14-10(12(16)17)5-6-11(14)15;1-5(2)7-6(3)4/h1-4,10H,5-7H2,(H,16,17);5-7H,1-4H3/t10-;/m0./s1
InChIKeyDCSHSUAZNIYVBP-PPHPATTJSA-N
MW338.42 g/mol
LogP2.79
Rot. Bonds5

About (2S)-1-[(4-fluorophenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid;N-propan-2-ylpropan-2-amine

(2S)-1-[(4-fluorophenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid;N-propan-2-ylpropan-2-amine (PubChem CID 3042468) has the molecular formula C18H27FN2O3 and a molecular weight of 338.42 g/mol. Its IUPAC name is (2S)-1-[(4-fluorophenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid;N-propan-2-ylpropan-2-amine.

Molecular Properties

Compound Name(2S)-1-[(4-fluorophenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid;N-propan-2-ylpropan-2-amine
PubChem CID3042468
Molecular FormulaC18H27FN2O3
Molecular Weight338.42 g/mol
Exact Mass338.20
IUPAC Name(2S)-1-[(4-fluorophenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid;N-propan-2-ylpropan-2-amine
SMILESCC(C)NC(C)C.O=C(O)[C@@H]1CCC(=O)N1Cc1ccc(F)cc1
InChIInChI=1S/C12H12FNO3.C6H15N/c13-9-3-1-8(2-4-9)7-14-10(12(16)17)5-6-11(14)15;1-5(2)7-6(3)4/h1-4,10H,5-7H2,(H,16,17);5-7H,1-4H3/t10-;/m0./s1
InChIKeyDCSHSUAZNIYVBP-PPHPATTJSA-N
XLogP2.79
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.42
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2S)-1-[(4-fluorophenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid;N-propan-2-ylpropan-2-amine with MolForge

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Related Compounds

(S)-1-(4-(4-chlorobenzylamino)-4-oxobutanoyl)pyrrolidine-2-carboxylic acid
CID 46889286
(2S)-2-[[(1S)-5-[acetyl(benzyl)amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid
CID 118706014
Phe-Pro
CID 7020642
(2~{S})-2-[[(2~{S})-6-[(4-fluorophenyl)methylamino]-1-oxidanyl-1,6-bis(oxidanylidene)hexan-2-yl]carbamoylamino]pentanedioic acid
CID 134693711
Phe-Pro-Glu
CID 44408683
(2S)-2-[[(1S)-1-carboxy-5-[(3-fluorophenyl)methyl-methylamino]-5-oxopentyl]carbamoylamino]pentanedioic acid
CID 145989357
(2S)-2-[[(1S)-1-carboxy-5-[(4-fluorophenyl)methyl-methylamino]-5-oxopentyl]carbamoylamino]pentanedioic acid
CID 145991423
(S)-2-[3-(4-Fluoro-benzyl)-ureido]-3-methyl-pentanoic acid
CID 16682252
(2S)-2-({[(2S)-1-benzyl-5-oxopyrrolidin-2-yl]carbonyl}amino)-3-phenylpropanoic acid
CID 9951053
H-Pyr-Lys-Phe-Ala-Pro-OH
CID 10393285
(2S,4R)-1-(2-acetamidoacetyl)-4-benzamidopyrrolidine-2-carboxylic acid
CID 16737182
1-(5-Acetylamino-4-oxo-6-phenyl-hexanoyl)-pyrrolidine-2-carboxylic acid
CID 44385470

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(4-fluorophenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid;N-propan-2-ylpropan-2-amine?
The IUPAC name of (2S)-1-[(4-fluorophenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid;N-propan-2-ylpropan-2-amine (CID 3042468) is (2S)-1-[(4-fluorophenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid;N-propan-2-ylpropan-2-amine.
What is the SMILES notation for (2S)-1-[(4-fluorophenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid;N-propan-2-ylpropan-2-amine?
The canonical SMILES for (2S)-1-[(4-fluorophenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid;N-propan-2-ylpropan-2-amine is CC(C)NC(C)C.O=C(O)[C@@H]1CCC(=O)N1Cc1ccc(F)cc1.
What is the InChIKey of (2S)-1-[(4-fluorophenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid;N-propan-2-ylpropan-2-amine?
The InChIKey is DCSHSUAZNIYVBP-PPHPATTJSA-N. The full InChI is InChI=1S/C12H12FNO3.C6H15N/c13-9-3-1-8(2-4-9)7-14-10(12(16)17)5-6-11(14)15;1-5(2)7-6(3)4/h1-4,10H,5-7H2,(H,16,17);5-7H,1-4H3/t10-;/m0./s1.
What are the key properties of (2S)-1-[(4-fluorophenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid;N-propan-2-ylpropan-2-amine?
(2S)-1-[(4-fluorophenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid;N-propan-2-ylpropan-2-amine has a molecular weight of 338.42 g/mol, XLogP of 2.79, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(4-fluorophenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid;N-propan-2-ylpropan-2-amine is sourced from PubChem (CID 3042468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).