methyl (3S)-3-[(1-benzylpyrrole-2-carbonyl)amino]butanoate

C17H20N2O3 — CID 95933774

IUPACmethyl (3S)-3-[(1-benzylpyrrole-2-carbonyl)amino]butanoate
SMILESCOC(=O)C[C@H](C)NC(=O)c1cccn1Cc1ccccc1
InChIInChI=1S/C17H20N2O3/c1-13(11-16(20)22-2)18-17(21)15-9-6-10-19(15)12-14-7-4-3-5-8-14/h3-10,13H,11-12H2,1-2H3,(H,18,21)/t13-/m0/s1
InChIKeyRCNBTTZBQXBGMI-ZDUSSCGKSA-N
MW300.36 g/mol
LogP2.22
Rot. Bonds6

About methyl (3S)-3-[(1-benzylpyrrole-2-carbonyl)amino]butanoate

methyl (3S)-3-[(1-benzylpyrrole-2-carbonyl)amino]butanoate (PubChem CID 95933774) has the molecular formula C17H20N2O3 and a molecular weight of 300.36 g/mol. Its IUPAC name is methyl (3S)-3-[(1-benzylpyrrole-2-carbonyl)amino]butanoate.

Molecular Properties

Compound Namemethyl (3S)-3-[(1-benzylpyrrole-2-carbonyl)amino]butanoate
PubChem CID95933774
Molecular FormulaC17H20N2O3
Molecular Weight300.36 g/mol
Exact Mass300.15
IUPAC Namemethyl (3S)-3-[(1-benzylpyrrole-2-carbonyl)amino]butanoate
SMILESCOC(=O)C[C@H](C)NC(=O)c1cccn1Cc1ccccc1
InChIInChI=1S/C17H20N2O3/c1-13(11-16(20)22-2)18-17(21)15-9-6-10-19(15)12-14-7-4-3-5-8-14/h3-10,13H,11-12H2,1-2H3,(H,18,21)/t13-/m0/s1
InChIKeyRCNBTTZBQXBGMI-ZDUSSCGKSA-N
XLogP2.22
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-benzyl-N-methoxypyrrole-2-carboxamide
CID 52568041
1-benzyl-N-[(2S)-2-hydroxypropyl]pyrrole-2-carboxamide
CID 83029854
methyl 3-benzamidobutanoate
CID 10857046
1-benzyl-N-[1-(5-chlorothiophen-2-yl)ethyl]pyrrole-2-carboxamide
CID 55620017
3-[[1-(thiophen-2-ylmethyl)pyrrole-2-carbonyl]amino]butanoic acid
CID 119221189
1-benzyl-N-methylsulfonylpyrrole-2-carboxamide
CID 146154244
methyl 3-(benzylamino)butanoate
CID 13416927
1-benzyl-N'-[2-(4-fluorophenoxy)propanoyl]pyrrole-2-carbohydrazide
CID 55560640
N-(3-amino-2,2,4,4-tetramethylcyclobutyl)-1-benzylpyrrole-2-carboxamide
CID 113250333
N-[4-[(1-benzyl-2-pyridinylidene)amino]-4-oxobutan-2-yl]benzamide
CID 43039299
N-(3-acetamidophenyl)-1-benzylpyrrole-2-carboxamide
CID 134022751
(4S)-4-[(1-benzyl-2-oxopyridine-3-carbonyl)amino]pentanoic acid
CID 97338787

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-[(1-benzylpyrrole-2-carbonyl)amino]butanoate?
The IUPAC name of methyl (3S)-3-[(1-benzylpyrrole-2-carbonyl)amino]butanoate (CID 95933774) is methyl (3S)-3-[(1-benzylpyrrole-2-carbonyl)amino]butanoate.
What is the SMILES notation for methyl (3S)-3-[(1-benzylpyrrole-2-carbonyl)amino]butanoate?
The canonical SMILES for methyl (3S)-3-[(1-benzylpyrrole-2-carbonyl)amino]butanoate is COC(=O)C[C@H](C)NC(=O)c1cccn1Cc1ccccc1.
What is the InChIKey of methyl (3S)-3-[(1-benzylpyrrole-2-carbonyl)amino]butanoate?
The InChIKey is RCNBTTZBQXBGMI-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H20N2O3/c1-13(11-16(20)22-2)18-17(21)15-9-6-10-19(15)12-14-7-4-3-5-8-14/h3-10,13H,11-12H2,1-2H3,(H,18,21)/t13-/m0/s1.
What are the key properties of methyl (3S)-3-[(1-benzylpyrrole-2-carbonyl)amino]butanoate?
methyl (3S)-3-[(1-benzylpyrrole-2-carbonyl)amino]butanoate has a molecular weight of 300.36 g/mol, XLogP of 2.22, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-[(1-benzylpyrrole-2-carbonyl)amino]butanoate is sourced from PubChem (CID 95933774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).