tert-butyl 3-[4-(pyrrolidin-3-ylmethyl)phenyl]propanoate

C18H27NO2 — CID 159970777

IUPACtert-butyl 3-[4-(pyrrolidin-3-ylmethyl)phenyl]propanoate
SMILESCC(C)(C)OC(=O)CCc1ccc(CC2CCNC2)cc1
InChIInChI=1S/C18H27NO2/c1-18(2,3)21-17(20)9-8-14-4-6-15(7-5-14)12-16-10-11-19-13-16/h4-7,16,19H,8-13H2,1-3H3
InChIKeyYBIPNSRRJWFHCQ-UHFFFAOYSA-N
MW289.42 g/mol
LogP3.11
Rot. Bonds5

About tert-butyl 3-[4-(pyrrolidin-3-ylmethyl)phenyl]propanoate

tert-butyl 3-[4-(pyrrolidin-3-ylmethyl)phenyl]propanoate (PubChem CID 159970777) has the molecular formula C18H27NO2 and a molecular weight of 289.42 g/mol. Its IUPAC name is tert-butyl 3-[4-(pyrrolidin-3-ylmethyl)phenyl]propanoate.

Molecular Properties

Compound Nametert-butyl 3-[4-(pyrrolidin-3-ylmethyl)phenyl]propanoate
PubChem CID159970777
Molecular FormulaC18H27NO2
Molecular Weight289.42 g/mol
Exact Mass289.20
IUPAC Nametert-butyl 3-[4-(pyrrolidin-3-ylmethyl)phenyl]propanoate
SMILESCC(C)(C)OC(=O)CCc1ccc(CC2CCNC2)cc1
InChIInChI=1S/C18H27NO2/c1-18(2,3)21-17(20)9-8-14-4-6-15(7-5-14)12-16-10-11-19-13-16/h4-7,16,19H,8-13H2,1-3H3
InChIKeyYBIPNSRRJWFHCQ-UHFFFAOYSA-N
XLogP3.11
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-[[4-(pyrrolidin-3-ylmethyl)phenyl]methyl]carbamate
CID 138463428
3-[[4-(2,2-difluoropropyl)phenyl]methyl]pyrrolidine
CID 84799771
2-[4-(pyrrolidin-3-ylmethyl)phenyl]acetic acid
CID 115031443
tert-butyl 4-(azetidin-3-ylmethyl)benzoate
CID 167726888
tert-butyl 3-(4-methoxyphenyl)propanoate
CID 63896650
tert-butyl 4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]benzoate
CID 101184146
tert-butyl 3-(1,2,3,4-tetrahydroisoquinolin-7-yl)propanoate
CID 142433320
(3R)-3-[(4-fluorophenyl)methyl]pyrrolidine
CID 86309434
1-(4-methoxyphenyl)-5-pyrrolidin-3-ylpentan-3-one
CID 116605893
tert-butyl 3-[4-(4-methylpent-3-enyl)phenyl]propanoate
CID 57288346
methyl 4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]benzoate
CID 59163123
3-[[4-(fluoromethyl)phenyl]methyl]pyrrolidine
CID 84665010

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-(pyrrolidin-3-ylmethyl)phenyl]propanoate?
The IUPAC name of tert-butyl 3-[4-(pyrrolidin-3-ylmethyl)phenyl]propanoate (CID 159970777) is tert-butyl 3-[4-(pyrrolidin-3-ylmethyl)phenyl]propanoate.
What is the SMILES notation for tert-butyl 3-[4-(pyrrolidin-3-ylmethyl)phenyl]propanoate?
The canonical SMILES for tert-butyl 3-[4-(pyrrolidin-3-ylmethyl)phenyl]propanoate is CC(C)(C)OC(=O)CCc1ccc(CC2CCNC2)cc1.
What is the InChIKey of tert-butyl 3-[4-(pyrrolidin-3-ylmethyl)phenyl]propanoate?
The InChIKey is YBIPNSRRJWFHCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO2/c1-18(2,3)21-17(20)9-8-14-4-6-15(7-5-14)12-16-10-11-19-13-16/h4-7,16,19H,8-13H2,1-3H3.
What are the key properties of tert-butyl 3-[4-(pyrrolidin-3-ylmethyl)phenyl]propanoate?
tert-butyl 3-[4-(pyrrolidin-3-ylmethyl)phenyl]propanoate has a molecular weight of 289.42 g/mol, XLogP of 3.11, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[4-(pyrrolidin-3-ylmethyl)phenyl]propanoate is sourced from PubChem (CID 159970777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).