ethyl 4-(2-pyrrolidin-1-ylhexanoyl)benzoate

C19H27NO3 — CID 6423083

IUPACethyl 4-(2-pyrrolidin-1-ylhexanoyl)benzoate
SMILESCCCCC(C(=O)c1ccc(C(=O)OCC)cc1)N1CCCC1
InChIInChI=1S/C19H27NO3/c1-3-5-8-17(20-13-6-7-14-20)18(21)15-9-11-16(12-10-15)19(22)23-4-2/h9-12,17H,3-8,13-14H2,1-2H3
InChIKeyFDNPZAZPXFGMPZ-UHFFFAOYSA-N
MW317.43 g/mol
LogP3.70
Rot. Bonds8

About ethyl 4-(2-pyrrolidin-1-ylhexanoyl)benzoate

ethyl 4-(2-pyrrolidin-1-ylhexanoyl)benzoate (PubChem CID 6423083) has the molecular formula C19H27NO3 and a molecular weight of 317.43 g/mol. Its IUPAC name is ethyl 4-(2-pyrrolidin-1-ylhexanoyl)benzoate.

Molecular Properties

Compound Nameethyl 4-(2-pyrrolidin-1-ylhexanoyl)benzoate
PubChem CID6423083
Molecular FormulaC19H27NO3
Molecular Weight317.43 g/mol
Exact Mass317.20
IUPAC Nameethyl 4-(2-pyrrolidin-1-ylhexanoyl)benzoate
SMILESCCCCC(C(=O)c1ccc(C(=O)OCC)cc1)N1CCCC1
InChIInChI=1S/C19H27NO3/c1-3-5-8-17(20-13-6-7-14-20)18(21)15-9-11-16(12-10-15)19(22)23-4-2/h9-12,17H,3-8,13-14H2,1-2H3
InChIKeyFDNPZAZPXFGMPZ-UHFFFAOYSA-N
XLogP3.70
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-methoxyphenyl)-2-pyrrolidin-1-ylheptan-1-one
CID 102144586
(2R)-1-(4-fluorophenyl)-2-pyrrolidin-1-yloctan-1-one
CID 125181338
(2S)-1-phenyl-2-pyrrolidin-1-ylpentan-1-one
CID 86310958
1-(4-bromophenyl)-2-pyrrolidin-1-ylpentan-1-one;hydrochloride
CID 11515769
4-(2-pyrrolidin-1-ylpentanoyl)benzonitrile
CID 11550626
1-(4-prop-1-ynylphenyl)-2-pyrrolidin-1-ylpentan-1-one
CID 11594677
carbanide;1-phenyl-2-pyrrolidin-1-ylpentan-1-one;yttrium
CID 147012728
methane;1-naphthalen-2-yl-2-pyrrolidin-1-ylpentan-1-one
CID 117065161
2-morpholin-4-yl-1-phenylhexan-1-one;hydrochloride
CID 54599189
1-O-ethyl 4-O-octan-4-yl benzene-1,4-dicarboxylate
CID 91727078
ethyl 4-(1-aminohexyl)benzoate
CID 57209566
1-(1,3-benzodioxol-5-yl)-2-piperidin-1-ylheptan-1-one;hydrochloride
CID 165362319

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-pyrrolidin-1-ylhexanoyl)benzoate?
The IUPAC name of ethyl 4-(2-pyrrolidin-1-ylhexanoyl)benzoate (CID 6423083) is ethyl 4-(2-pyrrolidin-1-ylhexanoyl)benzoate.
What is the SMILES notation for ethyl 4-(2-pyrrolidin-1-ylhexanoyl)benzoate?
The canonical SMILES for ethyl 4-(2-pyrrolidin-1-ylhexanoyl)benzoate is CCCCC(C(=O)c1ccc(C(=O)OCC)cc1)N1CCCC1.
What is the InChIKey of ethyl 4-(2-pyrrolidin-1-ylhexanoyl)benzoate?
The InChIKey is FDNPZAZPXFGMPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO3/c1-3-5-8-17(20-13-6-7-14-20)18(21)15-9-11-16(12-10-15)19(22)23-4-2/h9-12,17H,3-8,13-14H2,1-2H3.
What are the key properties of ethyl 4-(2-pyrrolidin-1-ylhexanoyl)benzoate?
ethyl 4-(2-pyrrolidin-1-ylhexanoyl)benzoate has a molecular weight of 317.43 g/mol, XLogP of 3.70, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-pyrrolidin-1-ylhexanoyl)benzoate is sourced from PubChem (CID 6423083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).