tert-butyl N-[(3R)-1-(4-bromo-2,5-difluorophenyl)pyrrolidin-3-yl]-N-methylcarbamate

C16H21BrF2N2O2 — CID 164518049

IUPACtert-butyl N-[(3R)-1-(4-bromo-2,5-difluorophenyl)pyrrolidin-3-yl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)[C@@H]1CCN(c2cc(F)c(Br)cc2F)C1
InChIInChI=1S/C16H21BrF2N2O2/c1-16(2,3)23-15(22)20(4)10-5-6-21(9-10)14-8-12(18)11(17)7-13(14)19/h7-8,10H,5-6,9H2,1-4H3/t10-/m1/s1
InChIKeyVUXVIKTZKGCMMA-SNVBAGLBSA-N
MW391.26 g/mol
LogP4.17
Rot. Bonds2

About tert-butyl N-[(3R)-1-(4-bromo-2,5-difluorophenyl)pyrrolidin-3-yl]-N-methylcarbamate

tert-butyl N-[(3R)-1-(4-bromo-2,5-difluorophenyl)pyrrolidin-3-yl]-N-methylcarbamate (PubChem CID 164518049) has the molecular formula C16H21BrF2N2O2 and a molecular weight of 391.26 g/mol. Its IUPAC name is tert-butyl N-[(3R)-1-(4-bromo-2,5-difluorophenyl)pyrrolidin-3-yl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R)-1-(4-bromo-2,5-difluorophenyl)pyrrolidin-3-yl]-N-methylcarbamate
PubChem CID164518049
Molecular FormulaC16H21BrF2N2O2
Molecular Weight391.26 g/mol
Exact Mass390.08
IUPAC Nametert-butyl N-[(3R)-1-(4-bromo-2,5-difluorophenyl)pyrrolidin-3-yl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)[C@@H]1CCN(c2cc(F)c(Br)cc2F)C1
InChIInChI=1S/C16H21BrF2N2O2/c1-16(2,3)23-15(22)20(4)10-5-6-21(9-10)14-8-12(18)11(17)7-13(14)19/h7-8,10H,5-6,9H2,1-4H3/t10-/m1/s1
InChIKeyVUXVIKTZKGCMMA-SNVBAGLBSA-N
XLogP4.17
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.26
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(3R)-1-(2-fluoro-4-nitrophenyl)pyrrolidin-3-yl]-N-methylcarbamate
CID 68991336
tert-butyl (2R)-4-(4-bromo-2,5-difluorophenyl)-2-methylpiperazine-1-carboxylate
CID 178100462
tert-butyl N-[1-(4-amino-2-chloro-3-fluorophenyl)pyrrolidin-3-yl]-N-methylcarbamate
CID 154070224
tert-butyl N-[1-[2-fluoro-4-[methyl-(4-phenylbenzoyl)amino]phenyl]pyrrolidin-3-yl]-N-methylcarbamate
CID 58866973
tert-butyl N-[1-[5-chloro-1-(2,4-difluorophenyl)-6-oxopyridazin-4-yl]piperidin-3-yl]-N-methylcarbamate
CID 86777153
benzyl 2-[3-fluoro-4-[(3R)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidin-1-yl]anilino]acetate
CID 67148314
methyl 2-ethyl-6-fluoro-4-[(3S)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidin-1-yl]indazole-7-carboxylate
CID 167500880
[1-(4-bromo-5-fluoro-2-nitrophenyl)pyrrolidin-3-yl]-methylcarbamic acid
CID 137377154
tert-butyl N-[(3R)-1-(2-chloro-4-nitrophenyl)pyrrolidin-3-yl]-N-methylcarbamate
CID 68976816
tert-butyl N-[(3R)-1-(7-bromo-2-chloropyrido[2,3-b]pyrazin-3-yl)pyrrolidin-3-yl]-N-methylcarbamate
CID 131741485
tert-butyl N-[1-[4-[(4-butoxybenzoyl)-methylamino]-2-fluorophenyl]pyrrolidin-3-yl]-N-methylcarbamate;molecular hydrogen
CID 159589236
tert-butyl N-[1-(5-bromopyrimidin-2-yl)piperidin-3-yl]-N-methylcarbamate
CID 140914655

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R)-1-(4-bromo-2,5-difluorophenyl)pyrrolidin-3-yl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[(3R)-1-(4-bromo-2,5-difluorophenyl)pyrrolidin-3-yl]-N-methylcarbamate (CID 164518049) is tert-butyl N-[(3R)-1-(4-bromo-2,5-difluorophenyl)pyrrolidin-3-yl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[(3R)-1-(4-bromo-2,5-difluorophenyl)pyrrolidin-3-yl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[(3R)-1-(4-bromo-2,5-difluorophenyl)pyrrolidin-3-yl]-N-methylcarbamate is CN(C(=O)OC(C)(C)C)[C@@H]1CCN(c2cc(F)c(Br)cc2F)C1.
What is the InChIKey of tert-butyl N-[(3R)-1-(4-bromo-2,5-difluorophenyl)pyrrolidin-3-yl]-N-methylcarbamate?
The InChIKey is VUXVIKTZKGCMMA-SNVBAGLBSA-N. The full InChI is InChI=1S/C16H21BrF2N2O2/c1-16(2,3)23-15(22)20(4)10-5-6-21(9-10)14-8-12(18)11(17)7-13(14)19/h7-8,10H,5-6,9H2,1-4H3/t10-/m1/s1.
What are the key properties of tert-butyl N-[(3R)-1-(4-bromo-2,5-difluorophenyl)pyrrolidin-3-yl]-N-methylcarbamate?
tert-butyl N-[(3R)-1-(4-bromo-2,5-difluorophenyl)pyrrolidin-3-yl]-N-methylcarbamate has a molecular weight of 391.26 g/mol, XLogP of 4.17, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R)-1-(4-bromo-2,5-difluorophenyl)pyrrolidin-3-yl]-N-methylcarbamate is sourced from PubChem (CID 164518049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).