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

C14H23BrN4O3 — CID 118084059

IUPACmethyl N-[(2R,3R)-1-[(2S)-2-(5-bromo-1H-imidazol-2-yl)pyrrolidin-1-yl]-3-methoxybutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](CN1CCC[C@H]1c1ncc(Br)[nH]1)[C@@H](C)OC
InChIInChI=1S/C14H23BrN4O3/c1-9(21-2)10(17-14(20)22-3)8-19-6-4-5-11(19)13-16-7-12(15)18-13/h7,9-11H,4-6,8H2,1-3H3,(H,16,18)(H,17,20)/t9-,10-,11+/m1/s1
InChIKeyUUXLONQVSXKLGY-MXWKQRLJSA-N
MW375.27 g/mol
LogP2.07
Rot. Bonds6

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

methyl N-[(2R,3R)-1-[(2S)-2-(5-bromo-1H-imidazol-2-yl)pyrrolidin-1-yl]-3-methoxybutan-2-yl]carbamate (PubChem CID 118084059) has the molecular formula C14H23BrN4O3 and a molecular weight of 375.27 g/mol. Its IUPAC name is methyl N-[(2R,3R)-1-[(2S)-2-(5-bromo-1H-imidazol-2-yl)pyrrolidin-1-yl]-3-methoxybutan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2R,3R)-1-[(2S)-2-(5-bromo-1H-imidazol-2-yl)pyrrolidin-1-yl]-3-methoxybutan-2-yl]carbamate
PubChem CID118084059
Molecular FormulaC14H23BrN4O3
Molecular Weight375.27 g/mol
Exact Mass374.10
IUPAC Namemethyl N-[(2R,3R)-1-[(2S)-2-(5-bromo-1H-imidazol-2-yl)pyrrolidin-1-yl]-3-methoxybutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](CN1CCC[C@H]1c1ncc(Br)[nH]1)[C@@H](C)OC
InChIInChI=1S/C14H23BrN4O3/c1-9(21-2)10(17-14(20)22-3)8-19-6-4-5-11(19)13-16-7-12(15)18-13/h7,9-11H,4-6,8H2,1-3H3,(H,16,18)(H,17,20)/t9-,10-,11+/m1/s1
InChIKeyUUXLONQVSXKLGY-MXWKQRLJSA-N
XLogP2.07
TPSA79.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.27
LogP ≤ 52.07
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)ethyl]carbamate
CID 123760454
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-[1-[2-(5-bromo-6-fluoro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-methylbutan-2-yl]carbamate
CID 123530125
methyl N-[2-[2-(5-bromo-1H-imidazol-2-yl)pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate
CID 77194666
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-1H-imidazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamimidate
CID 163523315
methyl N-[3-methoxy-1-[2-[5-[(E)-2-[4-[(E)-2-[2-[1-[3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]ethenyl]phenyl]ethenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
CID 123341807
[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-(1,3-thiazol-4-yl)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-2-yl]carbamic acid
CID 122639988
methyl N-[(2S)-1-[(2S)-2-[5-[2-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-5-(trifluoromethyl)-1H-imidazol-4-yl]phenyl]pyrimidin-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-2-yl]carbamate
CID 91141104
methyl N-[(2S)-1-[(2S)-2-(5-ethynyl-1H-imidazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 58545570
methyl N-[3-methyl-1-oxo-1-[2-(5-pent-2-en-3-yl-1H-imidazol-2-yl)pyrrolidin-1-yl]butan-2-yl]carbamate
CID 90933266

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2R,3R)-1-[(2S)-2-(5-bromo-1H-imidazol-2-yl)pyrrolidin-1-yl]-3-methoxybutan-2-yl]carbamate?
The IUPAC name of methyl N-[(2R,3R)-1-[(2S)-2-(5-bromo-1H-imidazol-2-yl)pyrrolidin-1-yl]-3-methoxybutan-2-yl]carbamate (CID 118084059) is methyl N-[(2R,3R)-1-[(2S)-2-(5-bromo-1H-imidazol-2-yl)pyrrolidin-1-yl]-3-methoxybutan-2-yl]carbamate.
What is the SMILES notation for methyl N-[(2R,3R)-1-[(2S)-2-(5-bromo-1H-imidazol-2-yl)pyrrolidin-1-yl]-3-methoxybutan-2-yl]carbamate?
The canonical SMILES for methyl N-[(2R,3R)-1-[(2S)-2-(5-bromo-1H-imidazol-2-yl)pyrrolidin-1-yl]-3-methoxybutan-2-yl]carbamate is COC(=O)N[C@H](CN1CCC[C@H]1c1ncc(Br)[nH]1)[C@@H](C)OC.
What is the InChIKey of methyl N-[(2R,3R)-1-[(2S)-2-(5-bromo-1H-imidazol-2-yl)pyrrolidin-1-yl]-3-methoxybutan-2-yl]carbamate?
The InChIKey is UUXLONQVSXKLGY-MXWKQRLJSA-N. The full InChI is InChI=1S/C14H23BrN4O3/c1-9(21-2)10(17-14(20)22-3)8-19-6-4-5-11(19)13-16-7-12(15)18-13/h7,9-11H,4-6,8H2,1-3H3,(H,16,18)(H,17,20)/t9-,10-,11+/m1/s1.
What are the key properties of methyl N-[(2R,3R)-1-[(2S)-2-(5-bromo-1H-imidazol-2-yl)pyrrolidin-1-yl]-3-methoxybutan-2-yl]carbamate?
methyl N-[(2R,3R)-1-[(2S)-2-(5-bromo-1H-imidazol-2-yl)pyrrolidin-1-yl]-3-methoxybutan-2-yl]carbamate has a molecular weight of 375.27 g/mol, XLogP of 2.07, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2R,3R)-1-[(2S)-2-(5-bromo-1H-imidazol-2-yl)pyrrolidin-1-yl]-3-methoxybutan-2-yl]carbamate is sourced from PubChem (CID 118084059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).