tert-butyl N-[1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]carbamate

C17H26N2O2 — CID 75994006

IUPACtert-butyl N-[1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]carbamate
SMILESCc1ccc(CN2CCC(NC(=O)OC(C)(C)C)C2)cc1
InChIInChI=1S/C17H26N2O2/c1-13-5-7-14(8-6-13)11-19-10-9-15(12-19)18-16(20)21-17(2,3)4/h5-8,15H,9-12H2,1-4H3,(H,18,20)
InChIKeyVWLSSVHMGGWIDG-UHFFFAOYSA-N
MW290.41 g/mol
LogP3.09
Rot. Bonds3

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

tert-butyl N-[1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]carbamate (PubChem CID 75994006) has the molecular formula C17H26N2O2 and a molecular weight of 290.41 g/mol. Its IUPAC name is tert-butyl N-[1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]carbamate
PubChem CID75994006
Molecular FormulaC17H26N2O2
Molecular Weight290.41 g/mol
Exact Mass290.20
IUPAC Nametert-butyl N-[1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]carbamate
SMILESCc1ccc(CN2CCC(NC(=O)OC(C)(C)C)C2)cc1
InChIInChI=1S/C17H26N2O2/c1-13-5-7-14(8-6-13)11-19-10-9-15(12-19)18-16(20)21-17(2,3)4/h5-8,15H,9-12H2,1-4H3,(H,18,20)
InChIKeyVWLSSVHMGGWIDG-UHFFFAOYSA-N
XLogP3.09
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.41
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-[1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]carbamate
CID 18426224
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
tert-butyl N-[(3R)-1-benzylpyrrolidin-3-yl]carbamate
CID 10286119
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
tert-butyl N-[1-[2-(4-methylphenyl)ethyl]piperidin-4-yl]carbamate
CID 53328337
tert-butyl N-[(3R)-1-[(6-chloro-3-pyridinyl)methyl]pyrrolidin-3-yl]carbamate
CID 71629138
tert-butyl N-[(3R)-1-[(4-nitrophenyl)methyl]pyrrolidin-3-yl]carbamate
CID 53256253
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-hydroxy-2-(4-methylphenyl)ethyl]pyrrolidin-3-yl]carbamate
CID 111487928

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]carbamate (CID 75994006) is tert-butyl N-[1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]carbamate is Cc1ccc(CN2CCC(NC(=O)OC(C)(C)C)C2)cc1.
What is the InChIKey of tert-butyl N-[1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]carbamate?
The InChIKey is VWLSSVHMGGWIDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O2/c1-13-5-7-14(8-6-13)11-19-10-9-15(12-19)18-16(20)21-17(2,3)4/h5-8,15H,9-12H2,1-4H3,(H,18,20).
What are the key properties of tert-butyl N-[1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]carbamate?
tert-butyl N-[1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]carbamate has a molecular weight of 290.41 g/mol, XLogP of 3.09, 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-[(4-methylphenyl)methyl]pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 75994006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).