methyl N-[(2S)-3-methyl-1-[(2S)-2-(5-methyl-1H-imidazol-2-yl)pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate

C15H24N4O3 — CID 68573939

IUPACmethyl N-[(2S)-3-methyl-1-[(2S)-2-(5-methyl-1H-imidazol-2-yl)pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(C)[nH]1)C(C)C
InChIInChI=1S/C15H24N4O3/c1-9(2)12(18-15(21)22-4)14(20)19-7-5-6-11(19)13-16-8-10(3)17-13/h8-9,11-12H,5-7H2,1-4H3,(H,16,17)(H,18,21)/t11-,12-/m0/s1
InChIKeyAABMGORTPIMEBW-RYUDHWBXSA-N
MW308.38 g/mol
LogP1.76
Rot. Bonds4

About methyl N-[(2S)-3-methyl-1-[(2S)-2-(5-methyl-1H-imidazol-2-yl)pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-3-methyl-1-[(2S)-2-(5-methyl-1H-imidazol-2-yl)pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate (PubChem CID 68573939) has the molecular formula C15H24N4O3 and a molecular weight of 308.38 g/mol. Its IUPAC name is methyl N-[(2S)-3-methyl-1-[(2S)-2-(5-methyl-1H-imidazol-2-yl)pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-3-methyl-1-[(2S)-2-(5-methyl-1H-imidazol-2-yl)pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
PubChem CID68573939
Molecular FormulaC15H24N4O3
Molecular Weight308.38 g/mol
Exact Mass308.18
IUPAC Namemethyl N-[(2S)-3-methyl-1-[(2S)-2-(5-methyl-1H-imidazol-2-yl)pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(C)[nH]1)C(C)C
InChIInChI=1S/C15H24N4O3/c1-9(2)12(18-15(21)22-4)14(20)19-7-5-6-11(19)13-16-8-10(3)17-13/h8-9,11-12H,5-7H2,1-4H3,(H,16,17)(H,18,21)/t11-,12-/m0/s1
InChIKeyAABMGORTPIMEBW-RYUDHWBXSA-N
XLogP1.76
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl N-[(2R)-1-[(2S)-2-[5-[4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]buta-1,3-diynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 118716053
N-Cyclopentyl-2-{methyl[(4-methyl-1H-imidazol-2-YL)methyl]amino}butanamide
CID 91839814
N-Ethyl-3-{[5-methyl-1-(propan-2-YL)-1H-imidazol-2-YL]methyl}pyrrolidine-1-carboxamide
CID 110198080
methyl ((S)-1-((S)-2-(5-bromo-1H-imidazol-2-yl)pyrrolidin-1-yl)-3-methyl-1-oxobutan-2-yl)carbamate
CID 56605304
methyl N-[(2S)-1-[2-(5-bromo-1H-imidazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 67682425
Methyl N-((1S)-1-{[(2S)-2-(1H-imidazol-2-YL)tetrahydro-1H-pyrrol-1-YL]carbonyl}-2-methylpropyl)carbamate
CID 89887614
(3S*,4R*)-4-isopropyl-N,N-dimethyl-1-[(4-methyl-1H-imidazol-2-yl)carbonyl]pyrrolidin-3-amine
CID 72931422
N-(5-methyl-1H-imidazol-2-yl)-2-(2-oxopyrrolidin-1-yl)butanamide
CID 75385700
N-[(1-ethylpiperidin-4-yl)methyl]-4-methyl-1H-imidazole-2-carboxamide
CID 77086075
N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]-1-propionyl-L-prolinamide
CID 90649581
N-[(3S*,4S*)-1-isopropyl-4-methoxypyrrolidin-3-yl]-4-methyl-1H-imidazole-2-carboxamide
CID 91760957
N-[1-(2-amino-2-oxoethyl)piperidin-4-yl]-4-methyl-1H-imidazole-2-carboxamide
CID 91793008

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-3-methyl-1-[(2S)-2-(5-methyl-1H-imidazol-2-yl)pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?
The IUPAC name of methyl N-[(2S)-3-methyl-1-[(2S)-2-(5-methyl-1H-imidazol-2-yl)pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate (CID 68573939) is methyl N-[(2S)-3-methyl-1-[(2S)-2-(5-methyl-1H-imidazol-2-yl)pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for methyl N-[(2S)-3-methyl-1-[(2S)-2-(5-methyl-1H-imidazol-2-yl)pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?
The canonical SMILES for methyl N-[(2S)-3-methyl-1-[(2S)-2-(5-methyl-1H-imidazol-2-yl)pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(C)[nH]1)C(C)C.
What is the InChIKey of methyl N-[(2S)-3-methyl-1-[(2S)-2-(5-methyl-1H-imidazol-2-yl)pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?
The InChIKey is AABMGORTPIMEBW-RYUDHWBXSA-N. The full InChI is InChI=1S/C15H24N4O3/c1-9(2)12(18-15(21)22-4)14(20)19-7-5-6-11(19)13-16-8-10(3)17-13/h8-9,11-12H,5-7H2,1-4H3,(H,16,17)(H,18,21)/t11-,12-/m0/s1.
What are the key properties of methyl N-[(2S)-3-methyl-1-[(2S)-2-(5-methyl-1H-imidazol-2-yl)pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?
methyl N-[(2S)-3-methyl-1-[(2S)-2-(5-methyl-1H-imidazol-2-yl)pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate has a molecular weight of 308.38 g/mol, XLogP of 1.76, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S)-3-methyl-1-[(2S)-2-(5-methyl-1H-imidazol-2-yl)pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 68573939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).