tert-butyl N-[[4-(pyrrolidin-3-ylmethyl)phenyl]methyl]carbamate

C17H26N2O2 — CID 138463428

IUPACtert-butyl N-[[4-(pyrrolidin-3-ylmethyl)phenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1ccc(CC2CCNC2)cc1
InChIInChI=1S/C17H26N2O2/c1-17(2,3)21-16(20)19-12-14-6-4-13(5-7-14)10-15-8-9-18-11-15/h4-7,15,18H,8-12H2,1-3H3,(H,19,20)
InChIKeySWVZJCSVWLHOTL-UHFFFAOYSA-N
MW290.41 g/mol
LogP2.86
Rot. Bonds4

About tert-butyl N-[[4-(pyrrolidin-3-ylmethyl)phenyl]methyl]carbamate

tert-butyl N-[[4-(pyrrolidin-3-ylmethyl)phenyl]methyl]carbamate (PubChem CID 138463428) has the molecular formula C17H26N2O2 and a molecular weight of 290.41 g/mol. Its IUPAC name is tert-butyl N-[[4-(pyrrolidin-3-ylmethyl)phenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[4-(pyrrolidin-3-ylmethyl)phenyl]methyl]carbamate
PubChem CID138463428
Molecular FormulaC17H26N2O2
Molecular Weight290.41 g/mol
Exact Mass290.20
IUPAC Nametert-butyl N-[[4-(pyrrolidin-3-ylmethyl)phenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1ccc(CC2CCNC2)cc1
InChIInChI=1S/C17H26N2O2/c1-17(2,3)21-16(20)19-12-14-6-4-13(5-7-14)10-15-8-9-18-11-15/h4-7,15,18H,8-12H2,1-3H3,(H,19,20)
InChIKeySWVZJCSVWLHOTL-UHFFFAOYSA-N
XLogP2.86
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.41
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 3-[4-(pyrrolidin-3-ylmethyl)phenyl]propanoate
CID 159970777
tert-butyl N-[(1-pyrrolidin-3-ylpyrazol-4-yl)methyl]carbamate
CID 175100182
tert-butyl N-[[4-[(piperazine-1-carbonylamino)methyl]phenyl]methyl]carbamate
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tert-butyl 4-(azetidin-3-ylmethyl)benzoate
CID 167726888
tert-butyl N-[[1-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]piperidin-4-yl]methyl]carbamate
CID 175619946
2-[4-(pyrrolidin-3-ylmethyl)phenyl]acetic acid
CID 115031443
tert-butyl N-[(3S,5S)-5-benzylpiperidin-3-yl]carbamate
CID 46829957
tert-butyl N-[[4-[(1-methyl-2,5-dioxopyrrolidin-3-yl)methyl]phenyl]methyl]carbamate
CID 110457776
tert-butyl N-[[3-(piperidin-3-ylamino)phenyl]methyl]carbamate
CID 107244669
tert-butyl N-[(4-propan-2-ylphenyl)methyl]carbamate
CID 20739774
3-[[4-(2,2-difluoropropyl)phenyl]methyl]pyrrolidine
CID 84799771
tert-butyl N-[[4-[2-oxo-2-(propan-2-ylamino)ethyl]phenyl]methyl]carbamate
CID 58495494

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-(pyrrolidin-3-ylmethyl)phenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[4-(pyrrolidin-3-ylmethyl)phenyl]methyl]carbamate (CID 138463428) is tert-butyl N-[[4-(pyrrolidin-3-ylmethyl)phenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[4-(pyrrolidin-3-ylmethyl)phenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[4-(pyrrolidin-3-ylmethyl)phenyl]methyl]carbamate is CC(C)(C)OC(=O)NCc1ccc(CC2CCNC2)cc1.
What is the InChIKey of tert-butyl N-[[4-(pyrrolidin-3-ylmethyl)phenyl]methyl]carbamate?
The InChIKey is SWVZJCSVWLHOTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O2/c1-17(2,3)21-16(20)19-12-14-6-4-13(5-7-14)10-15-8-9-18-11-15/h4-7,15,18H,8-12H2,1-3H3,(H,19,20).
What are the key properties of tert-butyl N-[[4-(pyrrolidin-3-ylmethyl)phenyl]methyl]carbamate?
tert-butyl N-[[4-(pyrrolidin-3-ylmethyl)phenyl]methyl]carbamate has a molecular weight of 290.41 g/mol, XLogP of 2.86, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-(pyrrolidin-3-ylmethyl)phenyl]methyl]carbamate is sourced from PubChem (CID 138463428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).