methyl N-[(2S)-1-[(2S)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]iminocarbamate

C18H23N5O3 — CID 118890455

IUPACmethyl N-[(2S)-1-[(2S)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]iminocarbamate
SMILESCOC(=O)/N=N/[C@H](C(=O)N1CCC[C@H]1c1nc2ccccc2[nH]1)C(C)C
InChIInChI=1S/C18H23N5O3/c1-11(2)15(21-22-18(25)26-3)17(24)23-10-6-9-14(23)16-19-12-7-4-5-8-13(12)20-16/h4-5,7-8,11,14-15H,6,9-10H2,1-3H3,(H,19,20)/b22-21+/t14-,15-/m0/s1
InChIKeyXRFNWVPGGYHKNI-MHWUSFCKSA-N
MW357.41 g/mol
LogP3.47
Rot. Bonds4

About methyl N-[(2S)-1-[(2S)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]iminocarbamate

methyl N-[(2S)-1-[(2S)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]iminocarbamate (PubChem CID 118890455) has the molecular formula C18H23N5O3 and a molecular weight of 357.41 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]iminocarbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-1-[(2S)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]iminocarbamate
PubChem CID118890455
Molecular FormulaC18H23N5O3
Molecular Weight357.41 g/mol
Exact Mass357.18
IUPAC Namemethyl N-[(2S)-1-[(2S)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]iminocarbamate
SMILESCOC(=O)/N=N/[C@H](C(=O)N1CCC[C@H]1c1nc2ccccc2[nH]1)C(C)C
InChIInChI=1S/C18H23N5O3/c1-11(2)15(21-22-18(25)26-3)17(24)23-10-6-9-14(23)16-19-12-7-4-5-8-13(12)20-16/h4-5,7-8,11,14-15H,6,9-10H2,1-3H3,(H,19,20)/b22-21+/t14-,15-/m0/s1
InChIKeyXRFNWVPGGYHKNI-MHWUSFCKSA-N
XLogP3.47
TPSA100.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

1-[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]ethanone
CID 43841790
(2R)-1-[(2S)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-2-prop-2-enoxypropan-1-one
CID 95247643
2-(1H-benzimidazol-2-yl)-N-(4-methoxyphenyl)pyrrolidine-1-carboxamide
CID 3231348
4-[(2R)-2-(1H-benzimidazol-2-yl)pyrrolidine-1-carbonyl]benzoic acid
CID 25346217
[(2S)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-(3-fluoro-4-methoxyphenyl)methanone
CID 25388924
1-[(2R)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-4-phenylbutane-1,4-dione
CID 92512790
[(2S)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-(4-tert-butylphenyl)methanone
CID 25388696
4-[(2S)-2-(1H-benzimidazol-2-yl)pyrrolidine-1-carbonyl]-1-methylpyrrolidin-2-one
CID 110205528
1-[(2R)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-2-pyrrolidin-1-ylethanone
CID 95807203
1-[(2S)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-2-(2-propan-2-ylphenoxy)ethanone
CID 41015451
methyl 5-[2-(1H-benzimidazol-2-yl)pyrrolidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 51270029
[2-(1H-benzimidazol-2-yl)piperidin-1-yl]-(oxolan-2-yl)methanone
CID 126469939

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(2S)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]iminocarbamate?
The IUPAC name of methyl N-[(2S)-1-[(2S)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]iminocarbamate (CID 118890455) is methyl N-[(2S)-1-[(2S)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]iminocarbamate.
What is the SMILES notation for methyl N-[(2S)-1-[(2S)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]iminocarbamate?
The canonical SMILES for methyl N-[(2S)-1-[(2S)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]iminocarbamate is COC(=O)/N=N/[C@H](C(=O)N1CCC[C@H]1c1nc2ccccc2[nH]1)C(C)C.
What is the InChIKey of methyl N-[(2S)-1-[(2S)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]iminocarbamate?
The InChIKey is XRFNWVPGGYHKNI-MHWUSFCKSA-N. The full InChI is InChI=1S/C18H23N5O3/c1-11(2)15(21-22-18(25)26-3)17(24)23-10-6-9-14(23)16-19-12-7-4-5-8-13(12)20-16/h4-5,7-8,11,14-15H,6,9-10H2,1-3H3,(H,19,20)/b22-21+/t14-,15-/m0/s1.
What are the key properties of methyl N-[(2S)-1-[(2S)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]iminocarbamate?
methyl N-[(2S)-1-[(2S)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]iminocarbamate has a molecular weight of 357.41 g/mol, XLogP of 3.47, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S)-1-[(2S)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]iminocarbamate is sourced from PubChem (CID 118890455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).