tert-butyl N-[[4-(3,3-dimethylbutyl)phenyl]methyl]-N-(pyrazolidin-4-ylmethyl)carbamate

C22H37N3O2 — CID 159281394

IUPACtert-butyl N-[[4-(3,3-dimethylbutyl)phenyl]methyl]-N-(pyrazolidin-4-ylmethyl)carbamate
SMILESCC(C)(C)CCc1ccc(CN(CC2CNNC2)C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C22H37N3O2/c1-21(2,3)12-11-17-7-9-18(10-8-17)15-25(16-19-13-23-24-14-19)20(26)27-22(4,5)6/h7-10,19,23-24H,11-16H2,1-6H3
InChIKeyKYYRGKNRMXCWBF-UHFFFAOYSA-N
MW375.56 g/mol
LogP4.13
Rot. Bonds6

About tert-butyl N-[[4-(3,3-dimethylbutyl)phenyl]methyl]-N-(pyrazolidin-4-ylmethyl)carbamate

tert-butyl N-[[4-(3,3-dimethylbutyl)phenyl]methyl]-N-(pyrazolidin-4-ylmethyl)carbamate (PubChem CID 159281394) has the molecular formula C22H37N3O2 and a molecular weight of 375.56 g/mol. Its IUPAC name is tert-butyl N-[[4-(3,3-dimethylbutyl)phenyl]methyl]-N-(pyrazolidin-4-ylmethyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-[[4-(3,3-dimethylbutyl)phenyl]methyl]-N-(pyrazolidin-4-ylmethyl)carbamate
PubChem CID159281394
Molecular FormulaC22H37N3O2
Molecular Weight375.56 g/mol
Exact Mass375.29
IUPAC Nametert-butyl N-[[4-(3,3-dimethylbutyl)phenyl]methyl]-N-(pyrazolidin-4-ylmethyl)carbamate
SMILESCC(C)(C)CCc1ccc(CN(CC2CNNC2)C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C22H37N3O2/c1-21(2,3)12-11-17-7-9-18(10-8-17)15-25(16-19-13-23-24-14-19)20(26)27-22(4,5)6/h7-10,19,23-24H,11-16H2,1-6H3
InChIKeyKYYRGKNRMXCWBF-UHFFFAOYSA-N
XLogP4.13
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.56
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[(6-bromopyridazin-3-yl)methyl]-N-(cyclopropylmethyl)carbamate
CID 163382772
tert-butyl N-[[2-(1-aminoethyl)imidazo[1,2-a]pyridin-6-yl]methyl]-N-(cyclobutylmethyl)carbamate
CID 176815649
tert-butyl N-[[4-(3-bromo-2-methylphenyl)phenyl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate
CID 156560128
tert-butyl N-[(5-bromo-3-pyridinyl)methyl]-N-(cyclopropylmethyl)carbamate
CID 146676934
2-[(4-chlorophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
CID 39422832
2-[(4-methylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
CID 39379328
tert-butyl N-(cyclopropylmethyl)-N-[[3-iodo-4-(2,2,2-trifluoroethoxy)phenyl]methyl]carbamate
CID 169493320
tert-butyl N-benzyl-N-(bromomethyl)carbamate
CID 175490279
tert-butyl N-[[2-(chloromethyl)imidazo[1,2-a]pyridin-6-yl]methyl]-N-(cyclobutylmethyl)carbamate
CID 155167927
tert-butyl N-[(4-fluorophenyl)methyl]-N-[[4-(hydroxymethyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamate
CID 166513813
tert-butyl N-(2,3-dihydroxypropyl)-N-[(4-fluorophenyl)methyl]carbamate
CID 18933347
[[4-(hydroxymethyl)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl methanesulfonate
CID 90876890

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-(3,3-dimethylbutyl)phenyl]methyl]-N-(pyrazolidin-4-ylmethyl)carbamate?
The IUPAC name of tert-butyl N-[[4-(3,3-dimethylbutyl)phenyl]methyl]-N-(pyrazolidin-4-ylmethyl)carbamate (CID 159281394) is tert-butyl N-[[4-(3,3-dimethylbutyl)phenyl]methyl]-N-(pyrazolidin-4-ylmethyl)carbamate.
What is the SMILES notation for tert-butyl N-[[4-(3,3-dimethylbutyl)phenyl]methyl]-N-(pyrazolidin-4-ylmethyl)carbamate?
The canonical SMILES for tert-butyl N-[[4-(3,3-dimethylbutyl)phenyl]methyl]-N-(pyrazolidin-4-ylmethyl)carbamate is CC(C)(C)CCc1ccc(CN(CC2CNNC2)C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl N-[[4-(3,3-dimethylbutyl)phenyl]methyl]-N-(pyrazolidin-4-ylmethyl)carbamate?
The InChIKey is KYYRGKNRMXCWBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37N3O2/c1-21(2,3)12-11-17-7-9-18(10-8-17)15-25(16-19-13-23-24-14-19)20(26)27-22(4,5)6/h7-10,19,23-24H,11-16H2,1-6H3.
What are the key properties of tert-butyl N-[[4-(3,3-dimethylbutyl)phenyl]methyl]-N-(pyrazolidin-4-ylmethyl)carbamate?
tert-butyl N-[[4-(3,3-dimethylbutyl)phenyl]methyl]-N-(pyrazolidin-4-ylmethyl)carbamate has a molecular weight of 375.56 g/mol, XLogP of 4.13, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-(3,3-dimethylbutyl)phenyl]methyl]-N-(pyrazolidin-4-ylmethyl)carbamate is sourced from PubChem (CID 159281394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).