tert-butyl N-[3-(pyrrolidin-1-ylmethyl)phenyl]carbamate

C16H24N2O2 — CID 65142881

IUPACtert-butyl N-[3-(pyrrolidin-1-ylmethyl)phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cccc(CN2CCCC2)c1
InChIInChI=1S/C16H24N2O2/c1-16(2,3)20-15(19)17-14-8-6-7-13(11-14)12-18-9-4-5-10-18/h6-8,11H,4-5,9-10,12H2,1-3H3,(H,17,19)
InChIKeyGYLPYBVVKPWUIR-UHFFFAOYSA-N
MW276.38 g/mol
LogP3.63
Rot. Bonds3

About tert-butyl N-[3-(pyrrolidin-1-ylmethyl)phenyl]carbamate

tert-butyl N-[3-(pyrrolidin-1-ylmethyl)phenyl]carbamate (PubChem CID 65142881) has the molecular formula C16H24N2O2 and a molecular weight of 276.38 g/mol. Its IUPAC name is tert-butyl N-[3-(pyrrolidin-1-ylmethyl)phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(pyrrolidin-1-ylmethyl)phenyl]carbamate
PubChem CID65142881
Molecular FormulaC16H24N2O2
Molecular Weight276.38 g/mol
Exact Mass276.18
IUPAC Nametert-butyl N-[3-(pyrrolidin-1-ylmethyl)phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cccc(CN2CCCC2)c1
InChIInChI=1S/C16H24N2O2/c1-16(2,3)20-15(19)17-14-8-6-7-13(11-14)12-18-9-4-5-10-18/h6-8,11H,4-5,9-10,12H2,1-3H3,(H,17,19)
InChIKeyGYLPYBVVKPWUIR-UHFFFAOYSA-N
XLogP3.63
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-hydroxyethyl N-[3-(pyrrolidin-1-ylmethyl)phenyl]carbamate
CID 79345593
tert-butyl N-[3-[(1-benzylpiperidin-4-yl)amino]phenyl]carbamate
CID 68960155
tert-butyl N-[3-(2-morpholin-4-ylethyl)phenyl]carbamate
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tert-butyl N-[3-[[1-[(3-methylphenyl)methyl]piperidin-4-yl]carbamoyl]phenyl]carbamate
CID 46483260
2-(methylamino)-N-[3-(pyrrolidin-1-ylmethyl)phenyl]acetamide
CID 43704904
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CID 60755428
tert-butyl N-[3-(carbamoyloxymethyl)phenyl]carbamate
CID 174964106
tert-butyl N-[3-(3,3-dimethylbutyl)phenyl]carbamate
CID 139689119
tert-butyl N-[2,3-dihydroxy-3-[3-(pyrrolidin-1-ylmethyl)phenyl]propyl]carbamate
CID 170832938
tert-butyl N-[3-(pyrrolidine-1-carbonyl)phenyl]carbamate
CID 24540087
tert-butyl N-[3-(methylsulfinylmethyl)phenyl]carbamate
CID 169088988
potassium trifluoro-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl]boranuide
CID 171374143

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(pyrrolidin-1-ylmethyl)phenyl]carbamate?
The IUPAC name of tert-butyl N-[3-(pyrrolidin-1-ylmethyl)phenyl]carbamate (CID 65142881) is tert-butyl N-[3-(pyrrolidin-1-ylmethyl)phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-(pyrrolidin-1-ylmethyl)phenyl]carbamate?
The canonical SMILES for tert-butyl N-[3-(pyrrolidin-1-ylmethyl)phenyl]carbamate is CC(C)(C)OC(=O)Nc1cccc(CN2CCCC2)c1.
What is the InChIKey of tert-butyl N-[3-(pyrrolidin-1-ylmethyl)phenyl]carbamate?
The InChIKey is GYLPYBVVKPWUIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O2/c1-16(2,3)20-15(19)17-14-8-6-7-13(11-14)12-18-9-4-5-10-18/h6-8,11H,4-5,9-10,12H2,1-3H3,(H,17,19).
What are the key properties of tert-butyl N-[3-(pyrrolidin-1-ylmethyl)phenyl]carbamate?
tert-butyl N-[3-(pyrrolidin-1-ylmethyl)phenyl]carbamate has a molecular weight of 276.38 g/mol, XLogP of 3.63, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(pyrrolidin-1-ylmethyl)phenyl]carbamate is sourced from PubChem (CID 65142881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).