(2S)-1-[2-oxo-2-[4-(3-phenylpropanoylamino)piperidin-1-yl]ethyl]pyrrolidine-2-carboxylic acid

C21H29N3O4 — CID 119910785

IUPAC(2S)-1-[2-oxo-2-[4-(3-phenylpropanoylamino)piperidin-1-yl]ethyl]pyrrolidine-2-carboxylic acid
SMILESO=C(CCc1ccccc1)NC1CCN(C(=O)CN2CCC[C@H]2C(=O)O)CC1
InChIInChI=1S/C21H29N3O4/c25-19(9-8-16-5-2-1-3-6-16)22-17-10-13-23(14-11-17)20(26)15-24-12-4-7-18(24)21(27)28/h1-3,5-6,17-18H,4,7-15H2,(H,22,25)(H,27,28)/t18-/m0/s1
InChIKeyWYPLQVBBGLIMNO-SFHVURJKSA-N
MW387.48 g/mol
LogP1.28
Rot. Bonds7

About (2S)-1-[2-oxo-2-[4-(3-phenylpropanoylamino)piperidin-1-yl]ethyl]pyrrolidine-2-carboxylic acid

(2S)-1-[2-oxo-2-[4-(3-phenylpropanoylamino)piperidin-1-yl]ethyl]pyrrolidine-2-carboxylic acid (PubChem CID 119910785) has the molecular formula C21H29N3O4 and a molecular weight of 387.48 g/mol. Its IUPAC name is (2S)-1-[2-oxo-2-[4-(3-phenylpropanoylamino)piperidin-1-yl]ethyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[2-oxo-2-[4-(3-phenylpropanoylamino)piperidin-1-yl]ethyl]pyrrolidine-2-carboxylic acid
PubChem CID119910785
Molecular FormulaC21H29N3O4
Molecular Weight387.48 g/mol
Exact Mass387.22
IUPAC Name(2S)-1-[2-oxo-2-[4-(3-phenylpropanoylamino)piperidin-1-yl]ethyl]pyrrolidine-2-carboxylic acid
SMILESO=C(CCc1ccccc1)NC1CCN(C(=O)CN2CCC[C@H]2C(=O)O)CC1
InChIInChI=1S/C21H29N3O4/c25-19(9-8-16-5-2-1-3-6-16)22-17-10-13-23(14-11-17)20(26)15-24-12-4-7-18(24)21(27)28/h1-3,5-6,17-18H,4,7-15H2,(H,22,25)(H,27,28)/t18-/m0/s1
InChIKeyWYPLQVBBGLIMNO-SFHVURJKSA-N
XLogP1.28
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-(3-chloropropanoyl)piperidin-4-yl]-3-phenylpropanamide
CID 108561867
1-[2-[4-[(2-methylbenzoyl)amino]piperidin-1-yl]-2-oxoethyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 119909657
N-(1-benzoylpiperidin-4-yl)-3-phenylpropanamide
CID 46464328
(2S)-1-[2-oxo-2-(2-phenylethylamino)ethyl]pyrrolidine-2-carboxylic acid
CID 75384682
2-[4-(3-phenylpropanoylamino)piperidine-1-carbonyl]benzoic acid
CID 113083308
N-[1-(2,2-diphenylacetyl)piperidin-4-yl]-3-phenylpropanamide
CID 46464176
ethyl 4-oxo-4-[[1-(3-phenylpropanoyl)piperidin-4-yl]amino]butanoate
CID 108566087
N-[1-[2-(4-iodophenoxy)acetyl]piperidin-4-yl]-3-phenylpropanamide
CID 55692445
N-[1-(3-phenylpropanoyl)piperidin-4-yl]cyclopropanecarboxamide
CID 110820836
(2R)-1-[2-(benzylamino)-2-oxoethyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 75482539
N-[1-[3-(1,3-benzodioxol-5-yl)propanoyl]piperidin-4-yl]-3-phenylpropanamide
CID 46456295
(2S)-1-[2-(azepan-1-yl)-2-oxoethyl]pyrrolidine-2-carboxylic acid
CID 119910511

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-oxo-2-[4-(3-phenylpropanoylamino)piperidin-1-yl]ethyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[2-oxo-2-[4-(3-phenylpropanoylamino)piperidin-1-yl]ethyl]pyrrolidine-2-carboxylic acid (CID 119910785) is (2S)-1-[2-oxo-2-[4-(3-phenylpropanoylamino)piperidin-1-yl]ethyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[2-oxo-2-[4-(3-phenylpropanoylamino)piperidin-1-yl]ethyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[2-oxo-2-[4-(3-phenylpropanoylamino)piperidin-1-yl]ethyl]pyrrolidine-2-carboxylic acid is O=C(CCc1ccccc1)NC1CCN(C(=O)CN2CCC[C@H]2C(=O)O)CC1.
What is the InChIKey of (2S)-1-[2-oxo-2-[4-(3-phenylpropanoylamino)piperidin-1-yl]ethyl]pyrrolidine-2-carboxylic acid?
The InChIKey is WYPLQVBBGLIMNO-SFHVURJKSA-N. The full InChI is InChI=1S/C21H29N3O4/c25-19(9-8-16-5-2-1-3-6-16)22-17-10-13-23(14-11-17)20(26)15-24-12-4-7-18(24)21(27)28/h1-3,5-6,17-18H,4,7-15H2,(H,22,25)(H,27,28)/t18-/m0/s1.
What are the key properties of (2S)-1-[2-oxo-2-[4-(3-phenylpropanoylamino)piperidin-1-yl]ethyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[2-oxo-2-[4-(3-phenylpropanoylamino)piperidin-1-yl]ethyl]pyrrolidine-2-carboxylic acid has a molecular weight of 387.48 g/mol, XLogP of 1.28, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-oxo-2-[4-(3-phenylpropanoylamino)piperidin-1-yl]ethyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 119910785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).