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

C16H23BrN4O4 — CID 77194666

IUPACmethyl N-[2-[2-(5-bromo-1H-imidazol-2-yl)pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate
SMILESCOC(=O)NC(C(=O)N1CCCC1c1ncc(Br)[nH]1)C1CCOCC1
InChIInChI=1S/C16H23BrN4O4/c1-24-16(23)20-13(10-4-7-25-8-5-10)15(22)21-6-2-3-11(21)14-18-9-12(17)19-14/h9-11,13H,2-8H2,1H3,(H,18,19)(H,20,23)
InChIKeyWQOMYYFSPITEHP-UHFFFAOYSA-N
MW415.29 g/mol
LogP1.99
Rot. Bonds4

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

methyl N-[2-[2-(5-bromo-1H-imidazol-2-yl)pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate (PubChem CID 77194666) has the molecular formula C16H23BrN4O4 and a molecular weight of 415.29 g/mol. Its IUPAC name is methyl N-[2-[2-(5-bromo-1H-imidazol-2-yl)pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate.

Molecular Properties

Compound Namemethyl N-[2-[2-(5-bromo-1H-imidazol-2-yl)pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate
PubChem CID77194666
Molecular FormulaC16H23BrN4O4
Molecular Weight415.29 g/mol
Exact Mass414.09
IUPAC Namemethyl N-[2-[2-(5-bromo-1H-imidazol-2-yl)pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate
SMILESCOC(=O)NC(C(=O)N1CCCC1c1ncc(Br)[nH]1)C1CCOCC1
InChIInChI=1S/C16H23BrN4O4/c1-24-16(23)20-13(10-4-7-25-8-5-10)15(22)21-6-2-3-11(21)14-18-9-12(17)19-14/h9-11,13H,2-8H2,1H3,(H,18,19)(H,20,23)
InChIKeyWQOMYYFSPITEHP-UHFFFAOYSA-N
XLogP1.99
TPSA96.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.29
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl N-[2-[(2S)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate
CID 130401120
methyl N-[2-[2-(5-bromo-1H-imidazol-2-yl)pyrrolidin-1-yl]-1-(oxan-4-yl)ethyl]carbamate
CID 123760454
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
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-[(1S)-2-[(2S)-2-[5-chloro-4-[4-[4-[5-chloro-2-[(2S)-1-[2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate
CID 139299193
methyl N-[(1S)-2-[(2S)-2-[5-[6-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate
CID 59610730
methyl N-[(1R)-2-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]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 59611098
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
methyl N-[(1R)-1-cyclopropyl-2-[(2S)-2-[5-[8-[2-[(2R)-1-[(2S)-2-cyclopropyl-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]dibenzo-p-dioxin-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate
CID 56652595
methyl N-[(1S)-2-[(2S)-2-[5-[5-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-2-pyridinyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate
CID 67949456
methyl N-[(1S)-2-[(2S)-2-[5-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-3H-indol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate
CID 58498685

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)-2-oxoethyl]carbamate?
The IUPAC name of methyl N-[2-[2-(5-bromo-1H-imidazol-2-yl)pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate (CID 77194666) is methyl N-[2-[2-(5-bromo-1H-imidazol-2-yl)pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate.
What is the SMILES notation for methyl N-[2-[2-(5-bromo-1H-imidazol-2-yl)pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate?
The canonical SMILES for methyl N-[2-[2-(5-bromo-1H-imidazol-2-yl)pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate is COC(=O)NC(C(=O)N1CCCC1c1ncc(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)-2-oxoethyl]carbamate?
The InChIKey is WQOMYYFSPITEHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrN4O4/c1-24-16(23)20-13(10-4-7-25-8-5-10)15(22)21-6-2-3-11(21)14-18-9-12(17)19-14/h9-11,13H,2-8H2,1H3,(H,18,19)(H,20,23).
What are the key properties of methyl N-[2-[2-(5-bromo-1H-imidazol-2-yl)pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate?
methyl N-[2-[2-(5-bromo-1H-imidazol-2-yl)pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate has a molecular weight of 415.29 g/mol, XLogP of 1.99, 4 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)-2-oxoethyl]carbamate is sourced from PubChem (CID 77194666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).