benzyl 3-[3-(pyrrolidine-2-carbonylamino)propanoylamino]propanoate

C18H25N3O4 — CID 129137633

IUPACbenzyl 3-[3-(pyrrolidine-2-carbonylamino)propanoylamino]propanoate
SMILESO=C(CCNC(=O)C1CCCN1)NCCC(=O)OCc1ccccc1
InChIInChI=1S/C18H25N3O4/c22-16(8-11-21-18(24)15-7-4-10-19-15)20-12-9-17(23)25-13-14-5-2-1-3-6-14/h1-3,5-6,15,19H,4,7-13H2,(H,20,22)(H,21,24)
InChIKeyGQUVVCYDYZWKLR-UHFFFAOYSA-N
MW347.42 g/mol
LogP0.49
Rot. Bonds9

About benzyl 3-[3-(pyrrolidine-2-carbonylamino)propanoylamino]propanoate

benzyl 3-[3-(pyrrolidine-2-carbonylamino)propanoylamino]propanoate (PubChem CID 129137633) has the molecular formula C18H25N3O4 and a molecular weight of 347.42 g/mol. Its IUPAC name is benzyl 3-[3-(pyrrolidine-2-carbonylamino)propanoylamino]propanoate.

Molecular Properties

Compound Namebenzyl 3-[3-(pyrrolidine-2-carbonylamino)propanoylamino]propanoate
PubChem CID129137633
Molecular FormulaC18H25N3O4
Molecular Weight347.42 g/mol
Exact Mass347.18
IUPAC Namebenzyl 3-[3-(pyrrolidine-2-carbonylamino)propanoylamino]propanoate
SMILESO=C(CCNC(=O)C1CCCN1)NCCC(=O)OCc1ccccc1
InChIInChI=1S/C18H25N3O4/c22-16(8-11-21-18(24)15-7-4-10-19-15)20-12-9-17(23)25-13-14-5-2-1-3-6-14/h1-3,5-6,15,19H,4,7-13H2,(H,20,22)(H,21,24)
InChIKeyGQUVVCYDYZWKLR-UHFFFAOYSA-N
XLogP0.49
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 50.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-(benzylamino)-3-oxopropyl]piperidine-2-carboxamide;hydrochloride
CID 119310942
N-(3-anilino-3-oxopropyl)piperidine-2-carboxamide;hydrochloride
CID 119324861
(2S)-N-[2-(4-phenylmethoxyphenyl)ethyl]pyrrolidine-2-carboxamide
CID 119296149
benzyl (4R)-5-amino-5-oxo-4-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoate
CID 22814959
(2S)-N-(3-phenylpropyl)pyrrolidine-2-carboxamide
CID 14234527
benzyl 3-[[(3R)-pyrrolidine-3-carbonyl]amino]propanoate
CID 54157501
N-[2-(4-phenylmethoxyphenyl)ethyl]pyrrolidine-2-carboxamide;hydrochloride
CID 119296140
benzyl 3-(pyrrolidine-2-carbonylamino)butanoate
CID 18339709
ethyl 3-[[(2R)-pyrrolidine-2-carbonyl]amino]propanoate
CID 103794893
benzyl 3-[(2S)-pyrrolidin-2-yl]propanoate
CID 58375773
benzyl (2S)-3,3-diphenyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoate
CID 154612158
N-benzylpiperidine-2-carboxamide;hydrochloride
CID 53410820

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[3-(pyrrolidine-2-carbonylamino)propanoylamino]propanoate?
The IUPAC name of benzyl 3-[3-(pyrrolidine-2-carbonylamino)propanoylamino]propanoate (CID 129137633) is benzyl 3-[3-(pyrrolidine-2-carbonylamino)propanoylamino]propanoate.
What is the SMILES notation for benzyl 3-[3-(pyrrolidine-2-carbonylamino)propanoylamino]propanoate?
The canonical SMILES for benzyl 3-[3-(pyrrolidine-2-carbonylamino)propanoylamino]propanoate is O=C(CCNC(=O)C1CCCN1)NCCC(=O)OCc1ccccc1.
What is the InChIKey of benzyl 3-[3-(pyrrolidine-2-carbonylamino)propanoylamino]propanoate?
The InChIKey is GQUVVCYDYZWKLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O4/c22-16(8-11-21-18(24)15-7-4-10-19-15)20-12-9-17(23)25-13-14-5-2-1-3-6-14/h1-3,5-6,15,19H,4,7-13H2,(H,20,22)(H,21,24).
What are the key properties of benzyl 3-[3-(pyrrolidine-2-carbonylamino)propanoylamino]propanoate?
benzyl 3-[3-(pyrrolidine-2-carbonylamino)propanoylamino]propanoate has a molecular weight of 347.42 g/mol, XLogP of 0.49, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[3-(pyrrolidine-2-carbonylamino)propanoylamino]propanoate is sourced from PubChem (CID 129137633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).