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

C14H21BrN4O3 — CID 67682425

IUPACmethyl N-[(2S)-1-[2-(5-bromo-1H-imidazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1CCCC1c1ncc(Br)[nH]1)C(C)C
InChIInChI=1S/C14H21BrN4O3/c1-8(2)11(18-14(21)22-3)13(20)19-6-4-5-9(19)12-16-7-10(15)17-12/h7-9,11H,4-6H2,1-3H3,(H,16,17)(H,18,21)/t9?,11-/m0/s1
InChIKeyJPRUTXKHNDJALK-UMJHXOGRSA-N
MW373.25 g/mol
LogP2.22
Rot. Bonds4

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

methyl N-[(2S)-1-[2-(5-bromo-1H-imidazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 67682425) has the molecular formula C14H21BrN4O3 and a molecular weight of 373.25 g/mol. Its IUPAC name is methyl N-[(2S)-1-[2-(5-bromo-1H-imidazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-1-[2-(5-bromo-1H-imidazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID67682425
Molecular FormulaC14H21BrN4O3
Molecular Weight373.25 g/mol
Exact Mass372.08
IUPAC Namemethyl N-[(2S)-1-[2-(5-bromo-1H-imidazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1CCCC1c1ncc(Br)[nH]1)C(C)C
InChIInChI=1S/C14H21BrN4O3/c1-8(2)11(18-14(21)22-3)13(20)19-6-4-5-9(19)12-16-7-10(15)17-12/h7-9,11H,4-6H2,1-3H3,(H,16,17)(H,18,21)/t9?,11-/m0/s1
InChIKeyJPRUTXKHNDJALK-UMJHXOGRSA-N
XLogP2.22
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.25
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl {2-[3-(1H-imidazol-2-yl)-1-piperidinyl]-2-oxoethyl}carbamate
CID 70708569
1,1-Dimethylethyl (2S)-2-(5-bromo-1H-imidazol-2-yl)-1-pyrrolidinecarboxylate
CID 56605192
4-{[4-(1H-imidazol-2-yl)-1-piperidinyl]carbonyl}-1-methyl-2-imidazolidinone
CID 70773690
tert-Butyl 2-(5-bromo-1H-imidazol-2-yl)pyrrolidine-1-carboxylate
CID 56605248
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-((1S)-1-{[(2S)-2-(1H-imidazol-2-YL)tetrahydro-1H-pyrrol-1-YL]carbonyl}-2-methylpropyl)carbamate
CID 89887614
tert-butyl (2S,4R)-2-(5-bromo-1H-imidazol-2-yl)-4-fluoropyrrolidine-1-carboxylate
CID 66837193
tert-butyl (2S)-2-(5-bromo-1H-imidazol-2-yl)-4,4-difluoropyrrolidine-1-carboxylate
CID 66837258
methyl N-[(2S)-1-[(2S,4R)-2-(5-bromo-1H-imidazol-2-yl)-4-fluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 68067922
tert-butyl 2-(5-bromo-1H-imidazol-2-yl)-4-fluoropyrrolidine-1-carboxylate
CID 77194527
tert-butyl (2R,4S)-2-(5-bromo-1H-imidazol-2-yl)-4-fluoropyrrolidine-1-carboxylate
CID 90299549
methyl N-[(2S)-1-[(2S)-4,4-difluoro-2-(5-iodo-1H-imidazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 90385539

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[2-(5-bromo-1H-imidazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of methyl N-[(2S)-1-[2-(5-bromo-1H-imidazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 67682425) is methyl N-[(2S)-1-[2-(5-bromo-1H-imidazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for methyl N-[(2S)-1-[2-(5-bromo-1H-imidazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for methyl N-[(2S)-1-[2-(5-bromo-1H-imidazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1CCCC1c1ncc(Br)[nH]1)C(C)C.
What is the InChIKey of methyl N-[(2S)-1-[2-(5-bromo-1H-imidazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is JPRUTXKHNDJALK-UMJHXOGRSA-N. The full InChI is InChI=1S/C14H21BrN4O3/c1-8(2)11(18-14(21)22-3)13(20)19-6-4-5-9(19)12-16-7-10(15)17-12/h7-9,11H,4-6H2,1-3H3,(H,16,17)(H,18,21)/t9?,11-/m0/s1.
What are the key properties of methyl N-[(2S)-1-[2-(5-bromo-1H-imidazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
methyl N-[(2S)-1-[2-(5-bromo-1H-imidazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 373.25 g/mol, XLogP of 2.22, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S)-1-[2-(5-bromo-1H-imidazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 67682425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).