tert-butyl N-[1-[(2-bromophenyl)methyl]pyrrolidin-3-yl]carbamate

C16H23BrN2O2 — CID 75994003

IUPACtert-butyl N-[1-[(2-bromophenyl)methyl]pyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(Cc2ccccc2Br)C1
InChIInChI=1S/C16H23BrN2O2/c1-16(2,3)21-15(20)18-13-8-9-19(11-13)10-12-6-4-5-7-14(12)17/h4-7,13H,8-11H2,1-3H3,(H,18,20)
InChIKeyPXVYFGOCAJEVSE-UHFFFAOYSA-N
MW355.28 g/mol
LogP3.55
Rot. Bonds3

About tert-butyl N-[1-[(2-bromophenyl)methyl]pyrrolidin-3-yl]carbamate

tert-butyl N-[1-[(2-bromophenyl)methyl]pyrrolidin-3-yl]carbamate (PubChem CID 75994003) has the molecular formula C16H23BrN2O2 and a molecular weight of 355.28 g/mol. Its IUPAC name is tert-butyl N-[1-[(2-bromophenyl)methyl]pyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[(2-bromophenyl)methyl]pyrrolidin-3-yl]carbamate
PubChem CID75994003
Molecular FormulaC16H23BrN2O2
Molecular Weight355.28 g/mol
Exact Mass354.09
IUPAC Nametert-butyl N-[1-[(2-bromophenyl)methyl]pyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(Cc2ccccc2Br)C1
InChIInChI=1S/C16H23BrN2O2/c1-16(2,3)21-15(20)18-13-8-9-19(11-13)10-12-6-4-5-7-14(12)17/h4-7,13H,8-11H2,1-3H3,(H,18,20)
InChIKeyPXVYFGOCAJEVSE-UHFFFAOYSA-N
XLogP3.55
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.28
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-[1-[(2-methylphenyl)methyl]pyrrolidin-3-yl]carbamate
CID 75994004
tert-butyl N-[1-[(3-bromo-2-phenylmethoxyphenyl)methyl]pyrrolidin-3-yl]carbamate
CID 172647921
tert-butyl N-[(3R)-1-benzylpyrrolidin-3-yl]carbamate
CID 10286119
tert-butyl N-[1-[(2-bromo-4-phenylmethoxyphenyl)methyl]pyrrolidin-3-yl]carbamate
CID 172647907
tert-butyl N-[(3S)-1-(furan-2-ylmethyl)pyrrolidin-3-yl]carbamate
CID 139674621
tert-butyl N-[(3R)-1-[(4-benzoylphenyl)methyl]pyrrolidin-3-yl]carbamate
CID 141133499
tert-butyl N-[1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]carbamate
CID 18426224
tert-butyl N-[1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]carbamate
CID 75994006
methyl 4-bromo-3-[[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]methyl]benzoate
CID 169422597
3-fluoro-4-[[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]methyl]benzoic acid
CID 134548411
tert-butyl N-[(3S)-1-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]carbamate
CID 21034112
tert-butyl N-[1-[[4-(aminomethyl)phenyl]methyl]pyrrolidin-3-yl]carbamate
CID 175191930

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[(2-bromophenyl)methyl]pyrrolidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[(2-bromophenyl)methyl]pyrrolidin-3-yl]carbamate (CID 75994003) is tert-butyl N-[1-[(2-bromophenyl)methyl]pyrrolidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[(2-bromophenyl)methyl]pyrrolidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[(2-bromophenyl)methyl]pyrrolidin-3-yl]carbamate is CC(C)(C)OC(=O)NC1CCN(Cc2ccccc2Br)C1.
What is the InChIKey of tert-butyl N-[1-[(2-bromophenyl)methyl]pyrrolidin-3-yl]carbamate?
The InChIKey is PXVYFGOCAJEVSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrN2O2/c1-16(2,3)21-15(20)18-13-8-9-19(11-13)10-12-6-4-5-7-14(12)17/h4-7,13H,8-11H2,1-3H3,(H,18,20).
What are the key properties of tert-butyl N-[1-[(2-bromophenyl)methyl]pyrrolidin-3-yl]carbamate?
tert-butyl N-[1-[(2-bromophenyl)methyl]pyrrolidin-3-yl]carbamate has a molecular weight of 355.28 g/mol, XLogP of 3.55, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[(2-bromophenyl)methyl]pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 75994003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).