methyl N-[2-[2-(5-bromo-1H-imidazol-2-yl)pyrrolidin-1-yl]-1-(oxan-4-yl)ethyl]carbamate

C16H25BrN4O3 — CID 123760454

IUPACmethyl N-[2-[2-(5-bromo-1H-imidazol-2-yl)pyrrolidin-1-yl]-1-(oxan-4-yl)ethyl]carbamate
SMILESCOC(=O)NC(CN1CCCC1c1ncc(Br)[nH]1)C1CCOCC1
InChIInChI=1S/C16H25BrN4O3/c1-23-16(22)19-12(11-4-7-24-8-5-11)10-21-6-2-3-13(21)15-18-9-14(17)20-15/h9,11-13H,2-8,10H2,1H3,(H,18,20)(H,19,22)
InChIKeyMBMMDVVPJVCOTP-UHFFFAOYSA-N
MW401.31 g/mol
LogP2.46
Rot. Bonds5

About methyl N-[2-[2-(5-bromo-1H-imidazol-2-yl)pyrrolidin-1-yl]-1-(oxan-4-yl)ethyl]carbamate

methyl N-[2-[2-(5-bromo-1H-imidazol-2-yl)pyrrolidin-1-yl]-1-(oxan-4-yl)ethyl]carbamate (PubChem CID 123760454) has the molecular formula C16H25BrN4O3 and a molecular weight of 401.31 g/mol. Its IUPAC name is methyl N-[2-[2-(5-bromo-1H-imidazol-2-yl)pyrrolidin-1-yl]-1-(oxan-4-yl)ethyl]carbamate.

Molecular Properties

Compound Namemethyl N-[2-[2-(5-bromo-1H-imidazol-2-yl)pyrrolidin-1-yl]-1-(oxan-4-yl)ethyl]carbamate
PubChem CID123760454
Molecular FormulaC16H25BrN4O3
Molecular Weight401.31 g/mol
Exact Mass400.11
IUPAC Namemethyl N-[2-[2-(5-bromo-1H-imidazol-2-yl)pyrrolidin-1-yl]-1-(oxan-4-yl)ethyl]carbamate
SMILESCOC(=O)NC(CN1CCCC1c1ncc(Br)[nH]1)C1CCOCC1
InChIInChI=1S/C16H25BrN4O3/c1-23-16(22)19-12(11-4-7-24-8-5-11)10-21-6-2-3-13(21)15-18-9-14(17)20-15/h9,11-13H,2-8,10H2,1H3,(H,18,20)(H,19,22)
InChIKeyMBMMDVVPJVCOTP-UHFFFAOYSA-N
XLogP2.46
TPSA79.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.31
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl N-[2-[2-(5-bromo-1H-imidazol-2-yl)pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate
CID 77194666
methyl N-[(2R,3R)-1-[(2S)-2-(5-bromo-1H-imidazol-2-yl)pyrrolidin-1-yl]-3-methoxybutan-2-yl]carbamate
CID 118084059
methyl N-[2-[(2S)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate
CID 130401120
5-bromo-2-cyclopentyl-1H-imidazole;ethane;methyl N-[(2S,3R)-1-[(2S)-2-(5-bromo-1H-imidazol-2-yl)pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate
CID 162237193
(3R)-1-[(2S)-2-(5-bromo-1H-imidazol-2-yl)pyrrolidin-1-yl]-3-methoxybutan-1-one
CID 67682494
methyl N-[(1S)-2-[(2S)-2-[5-[4-[2-[4-[2-[(2S)-1-[(2S)-2-amino-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate
CID 70648982
methyl N'-[1-[2-(5-bromo-1H-imidazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamimidate
CID 163523315
methyl N-[(1S)-2-[(2S)-2-[5-[4,8-dimethoxy-2-[2-[(2S)-1-[2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]thieno[2,3-f][1]benzothiol-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate
CID 123892198
methyl N-[(1S)-2-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[(2S)-2-cyclohexyl-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate
CID 59611576
3-(5-bromo-1H-imidazol-2-yl)-3-(oxan-4-yl)propanoic acid
CID 116834267
tert-butyl N-[2-[4-[6-[2-[1-[2-(methoxycarbonylamino)-3-methylbutyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-2-oxoethyl]carbamate
CID 91021864
methyl N-[1-[2-(5-bromo-6-fluoro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-methylbutan-2-yl]carbamate
CID 123530125

Frequently Asked Questions

What is the IUPAC name of methyl N-[2-[2-(5-bromo-1H-imidazol-2-yl)pyrrolidin-1-yl]-1-(oxan-4-yl)ethyl]carbamate?
The IUPAC name of methyl N-[2-[2-(5-bromo-1H-imidazol-2-yl)pyrrolidin-1-yl]-1-(oxan-4-yl)ethyl]carbamate (CID 123760454) is methyl N-[2-[2-(5-bromo-1H-imidazol-2-yl)pyrrolidin-1-yl]-1-(oxan-4-yl)ethyl]carbamate.
What is the SMILES notation for methyl N-[2-[2-(5-bromo-1H-imidazol-2-yl)pyrrolidin-1-yl]-1-(oxan-4-yl)ethyl]carbamate?
The canonical SMILES for methyl N-[2-[2-(5-bromo-1H-imidazol-2-yl)pyrrolidin-1-yl]-1-(oxan-4-yl)ethyl]carbamate is COC(=O)NC(CN1CCCC1c1ncc(Br)[nH]1)C1CCOCC1.
What is the InChIKey of methyl N-[2-[2-(5-bromo-1H-imidazol-2-yl)pyrrolidin-1-yl]-1-(oxan-4-yl)ethyl]carbamate?
The InChIKey is MBMMDVVPJVCOTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25BrN4O3/c1-23-16(22)19-12(11-4-7-24-8-5-11)10-21-6-2-3-13(21)15-18-9-14(17)20-15/h9,11-13H,2-8,10H2,1H3,(H,18,20)(H,19,22).
What are the key properties of methyl N-[2-[2-(5-bromo-1H-imidazol-2-yl)pyrrolidin-1-yl]-1-(oxan-4-yl)ethyl]carbamate?
methyl N-[2-[2-(5-bromo-1H-imidazol-2-yl)pyrrolidin-1-yl]-1-(oxan-4-yl)ethyl]carbamate has a molecular weight of 401.31 g/mol, XLogP of 2.46, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[2-[2-(5-bromo-1H-imidazol-2-yl)pyrrolidin-1-yl]-1-(oxan-4-yl)ethyl]carbamate is sourced from PubChem (CID 123760454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).