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

C14H19F2IN4O3 — CID 90385539

IUPACmethyl N-[(2S)-1-[(2S)-4,4-difluoro-2-(5-iodo-1H-imidazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1CC(F)(F)C[C@H]1c1ncc(I)[nH]1)C(C)C
InChIInChI=1S/C14H19F2IN4O3/c1-7(2)10(20-13(23)24-3)12(22)21-6-14(15,16)4-8(21)11-18-5-9(17)19-11/h5,7-8,10H,4,6H2,1-3H3,(H,18,19)(H,20,23)/t8-,10-/m0/s1
InChIKeyGKOBCWNDSHLARG-WPRPVWTQSA-N
MW456.23 g/mol
LogP2.30
Rot. Bonds4

About 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

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 (PubChem CID 90385539) has the molecular formula C14H19F2IN4O3 and a molecular weight of 456.23 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl N-[(2S)-1-[(2S)-4,4-difluoro-2-(5-iodo-1H-imidazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID90385539
Molecular FormulaC14H19F2IN4O3
Molecular Weight456.23 g/mol
Exact Mass456.05
IUPAC Namemethyl N-[(2S)-1-[(2S)-4,4-difluoro-2-(5-iodo-1H-imidazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1CC(F)(F)C[C@H]1c1ncc(I)[nH]1)C(C)C
InChIInChI=1S/C14H19F2IN4O3/c1-7(2)10(20-13(23)24-3)12(22)21-6-14(15,16)4-8(21)11-18-5-9(17)19-11/h5,7-8,10H,4,6H2,1-3H3,(H,18,19)(H,20,23)/t8-,10-/m0/s1
InChIKeyGKOBCWNDSHLARG-WPRPVWTQSA-N
XLogP2.30
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.23
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

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
2-[3-(1H-imidazol-2-yl)piperidin-1-yl]-N-(2,2,2-trifluoroethyl)propanamide
CID 75431153
(2S)-1-[4-(1H-imidazol-2-ylmethyl)piperidin-1-yl]-2-[methyl(2,2,2-trifluoroethyl)amino]propan-1-one
CID 164637047
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 (2S)-4,4-difluoro-2-(1H-imidazol-2-yl)pyrrolidine-1-carboxylate
CID 68309512
tert-butyl 4,4-difluoro-2-(1H-imidazol-2-yl)pyrrolidine-1-carboxylate
CID 77474648
methyl N-[(1S)-2-[(2R,3R,5S)-2-fluoro-5-(5-iodo-1H-imidazol-2-yl)-3-methylpyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate
CID 89552472
tert-butyl (2S)-4,4-difluoro-2-(5-iodo-1H-imidazol-2-yl)pyrrolidine-1-carboxylate
CID 90053944
[(2S)-1-[(2S,4R)-2-(5-bromo-1H-imidazol-2-yl)-4-fluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid
CID 117776710
tert-butyl (2S,4S)-4-fluoro-2-(5-iodo-1H-imidazol-2-yl)pyrrolidine-1-carboxylate
CID 117960811

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)N[C@H](C(=O)N1CC(F)(F)C[C@H]1c1ncc(I)[nH]1)C(C)C.
What is the InChIKey of 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?
The InChIKey is GKOBCWNDSHLARG-WPRPVWTQSA-N. The full InChI is InChI=1S/C14H19F2IN4O3/c1-7(2)10(20-13(23)24-3)12(22)21-6-14(15,16)4-8(21)11-18-5-9(17)19-11/h5,7-8,10H,4,6H2,1-3H3,(H,18,19)(H,20,23)/t8-,10-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 456.23 g/mol, XLogP of 2.30, 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-[(2S)-4,4-difluoro-2-(5-iodo-1H-imidazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 90385539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).