tert-butyl 3-amino-2-[(3-bromophenyl)methyl]-4,4-difluoropyrrolidine-1-carboxylate

C16H21BrF2N2O2 — CID 170200633

IUPACtert-butyl 3-amino-2-[(3-bromophenyl)methyl]-4,4-difluoropyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(F)(F)C(N)C1Cc1cccc(Br)c1
InChIInChI=1S/C16H21BrF2N2O2/c1-15(2,3)23-14(22)21-9-16(18,19)13(20)12(21)8-10-5-4-6-11(17)7-10/h4-7,12-13H,8-9,20H2,1-3H3
InChIKeyOJAOHKZRRYSOCX-UHFFFAOYSA-N
MW391.26 g/mol
LogP3.57
Rot. Bonds2

About tert-butyl 3-amino-2-[(3-bromophenyl)methyl]-4,4-difluoropyrrolidine-1-carboxylate

tert-butyl 3-amino-2-[(3-bromophenyl)methyl]-4,4-difluoropyrrolidine-1-carboxylate (PubChem CID 170200633) has the molecular formula C16H21BrF2N2O2 and a molecular weight of 391.26 g/mol. Its IUPAC name is tert-butyl 3-amino-2-[(3-bromophenyl)methyl]-4,4-difluoropyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-amino-2-[(3-bromophenyl)methyl]-4,4-difluoropyrrolidine-1-carboxylate
PubChem CID170200633
Molecular FormulaC16H21BrF2N2O2
Molecular Weight391.26 g/mol
Exact Mass390.08
IUPAC Nametert-butyl 3-amino-2-[(3-bromophenyl)methyl]-4,4-difluoropyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(F)(F)C(N)C1Cc1cccc(Br)c1
InChIInChI=1S/C16H21BrF2N2O2/c1-15(2,3)23-14(22)21-9-16(18,19)13(20)12(21)8-10-5-4-6-11(17)7-10/h4-7,12-13H,8-9,20H2,1-3H3
InChIKeyOJAOHKZRRYSOCX-UHFFFAOYSA-N
XLogP3.57
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.26
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 2-amino-4-[(3-bromophenyl)methyl]piperidine-1-carboxylate
CID 174459156
3-amino-2-[(3-chlorophenyl)methyl]-4,4-difluoropyrrolidine-1-carboxylic acid
CID 175546859
(2S,4R)-4-[(3-bromophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylate
CID 11885486
tert-butyl (3S)-3-[(3-bromophenyl)methyl]-4-oxopiperidine-1-carboxylate
CID 124678845
tert-butyl (2S,3S)-2-[(3-bromophenyl)methyl]-3-[[(2S)-oxolane-2-carbonyl]amino]pyrrolidine-1-carboxylate
CID 153382023
tert-butyl (2S,3S)-3-amino-2-[(3-bromo-4-fluorophenyl)methyl]pyrrolidine-1-carboxylate
CID 137461473
tert-butyl 1-[(3-bromophenyl)methyl]-6,7-bis(phenylmethoxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 70316514
tert-butyl 4-[(3-bromophenyl)methylamino]piperidine-1-carboxylate;ethane
CID 143006069
tert-butyl 4,4-difluoro-2-[(2-fluoro-3-phenylphenyl)methyl]-3-hydroxypyrrolidine-1-carboxylate
CID 175169934
tert-butyl (2R)-2-(3-bromophenyl)pyrrolidine-1-carboxylate
CID 86332501
tert-butyl 4-(3-bromophenyl)-4-hydroxy-2-methylpiperidine-1-carboxylate
CID 166008850
tert-butyl 3-[2-(3-bromophenyl)acetyl]pyrrolidine-1-carboxylate
CID 107091887

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-amino-2-[(3-bromophenyl)methyl]-4,4-difluoropyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-amino-2-[(3-bromophenyl)methyl]-4,4-difluoropyrrolidine-1-carboxylate (CID 170200633) is tert-butyl 3-amino-2-[(3-bromophenyl)methyl]-4,4-difluoropyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-amino-2-[(3-bromophenyl)methyl]-4,4-difluoropyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-amino-2-[(3-bromophenyl)methyl]-4,4-difluoropyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(F)(F)C(N)C1Cc1cccc(Br)c1.
What is the InChIKey of tert-butyl 3-amino-2-[(3-bromophenyl)methyl]-4,4-difluoropyrrolidine-1-carboxylate?
The InChIKey is OJAOHKZRRYSOCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrF2N2O2/c1-15(2,3)23-14(22)21-9-16(18,19)13(20)12(21)8-10-5-4-6-11(17)7-10/h4-7,12-13H,8-9,20H2,1-3H3.
What are the key properties of tert-butyl 3-amino-2-[(3-bromophenyl)methyl]-4,4-difluoropyrrolidine-1-carboxylate?
tert-butyl 3-amino-2-[(3-bromophenyl)methyl]-4,4-difluoropyrrolidine-1-carboxylate has a molecular weight of 391.26 g/mol, XLogP of 3.57, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-amino-2-[(3-bromophenyl)methyl]-4,4-difluoropyrrolidine-1-carboxylate is sourced from PubChem (CID 170200633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).