tert-butyl N-[1-[(2-bromo-4-phenylmethoxyphenyl)methyl]pyrrolidin-3-yl]carbamate

C23H29BrN2O3 — CID 172647907

IUPACtert-butyl N-[1-[(2-bromo-4-phenylmethoxyphenyl)methyl]pyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(Cc2ccc(OCc3ccccc3)cc2Br)C1
InChIInChI=1S/C23H29BrN2O3/c1-23(2,3)29-22(27)25-19-11-12-26(15-19)14-18-9-10-20(13-21(18)24)28-16-17-7-5-4-6-8-17/h4-10,13,19H,11-12,14-16H2,1-3H3,(H,25,27)
InChIKeyYZWQPTOQIZFABX-UHFFFAOYSA-N
MW461.40 g/mol
LogP5.13
Rot. Bonds6

About tert-butyl N-[1-[(2-bromo-4-phenylmethoxyphenyl)methyl]pyrrolidin-3-yl]carbamate

tert-butyl N-[1-[(2-bromo-4-phenylmethoxyphenyl)methyl]pyrrolidin-3-yl]carbamate (PubChem CID 172647907) has the molecular formula C23H29BrN2O3 and a molecular weight of 461.40 g/mol. Its IUPAC name is tert-butyl N-[1-[(2-bromo-4-phenylmethoxyphenyl)methyl]pyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[(2-bromo-4-phenylmethoxyphenyl)methyl]pyrrolidin-3-yl]carbamate
PubChem CID172647907
Molecular FormulaC23H29BrN2O3
Molecular Weight461.40 g/mol
Exact Mass460.14
IUPAC Nametert-butyl N-[1-[(2-bromo-4-phenylmethoxyphenyl)methyl]pyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(Cc2ccc(OCc3ccccc3)cc2Br)C1
InChIInChI=1S/C23H29BrN2O3/c1-23(2,3)29-22(27)25-19-11-12-26(15-19)14-18-9-10-20(13-21(18)24)28-16-17-7-5-4-6-8-17/h4-10,13,19H,11-12,14-16H2,1-3H3,(H,25,27)
InChIKeyYZWQPTOQIZFABX-UHFFFAOYSA-N
XLogP5.13
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.40
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[1-[(3-bromo-2-phenylmethoxyphenyl)methyl]pyrrolidin-3-yl]carbamate
CID 172647921
tert-butyl N-[1-[(2-bromophenyl)methyl]pyrrolidin-3-yl]carbamate
CID 75994003
tert-butyl N-[(3R)-1-benzylpyrrolidin-3-yl]carbamate
CID 10286119
(3R)-1-[(2-bromo-4-phenylmethoxyphenyl)methyl]-3-methoxypyrrolidine
CID 172647748
tert-butyl N-[1-[(2-methylphenyl)methyl]pyrrolidin-3-yl]carbamate
CID 75994004
tert-butyl N-[(3S)-1-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl]carbamate
CID 53256445
tert-butyl N-[(3R)-1-[(4-ethoxyphenyl)methyl]pyrrolidin-3-yl]carbamate
CID 90686359
3-fluoro-4-[[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]methyl]benzoic acid
CID 134548411
tert-butyl N-[(3R)-1-[(4-benzoylphenyl)methyl]pyrrolidin-3-yl]carbamate
CID 141133499
tert-butyl N-[1-[(3-chlorophenyl)methyl]pyrrolidin-3-yl]carbamate
CID 75993992
tert-butyl N-[1-[(2,4-dichloropyrimidin-5-yl)methyl]pyrrolidin-3-yl]carbamate
CID 71632178
tert-butyl N-[(3R)-1-[(2-bromo-5-fluoro-4-methylphenyl)methyl]piperidin-3-yl]carbamate
CID 172913899

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[(2-bromo-4-phenylmethoxyphenyl)methyl]pyrrolidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[(2-bromo-4-phenylmethoxyphenyl)methyl]pyrrolidin-3-yl]carbamate (CID 172647907) is tert-butyl N-[1-[(2-bromo-4-phenylmethoxyphenyl)methyl]pyrrolidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[(2-bromo-4-phenylmethoxyphenyl)methyl]pyrrolidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[(2-bromo-4-phenylmethoxyphenyl)methyl]pyrrolidin-3-yl]carbamate is CC(C)(C)OC(=O)NC1CCN(Cc2ccc(OCc3ccccc3)cc2Br)C1.
What is the InChIKey of tert-butyl N-[1-[(2-bromo-4-phenylmethoxyphenyl)methyl]pyrrolidin-3-yl]carbamate?
The InChIKey is YZWQPTOQIZFABX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29BrN2O3/c1-23(2,3)29-22(27)25-19-11-12-26(15-19)14-18-9-10-20(13-21(18)24)28-16-17-7-5-4-6-8-17/h4-10,13,19H,11-12,14-16H2,1-3H3,(H,25,27).
What are the key properties of tert-butyl N-[1-[(2-bromo-4-phenylmethoxyphenyl)methyl]pyrrolidin-3-yl]carbamate?
tert-butyl N-[1-[(2-bromo-4-phenylmethoxyphenyl)methyl]pyrrolidin-3-yl]carbamate has a molecular weight of 461.40 g/mol, XLogP of 5.13, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[(2-bromo-4-phenylmethoxyphenyl)methyl]pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 172647907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).