ethyl 4-phenylbutanoate;(2S,4R)-4-hydroxypyrrolidine-2-carboxylic acid

C17H25NO5 — CID 68625775

IUPACethyl 4-phenylbutanoate;(2S,4R)-4-hydroxypyrrolidine-2-carboxylic acid
SMILESCCOC(=O)CCCc1ccccc1.O=C(O)[C@@H]1C[C@@H](O)CN1
InChIInChI=1S/C12H16O2.C5H9NO3/c1-2-14-12(13)10-6-9-11-7-4-3-5-8-11;7-3-1-4(5(8)9)6-2-3/h3-5,7-8H,2,6,9-10H2,1H3;3-4,6-7H,1-2H2,(H,8,9)/t;3-,4+/m.1/s1
InChIKeyBAGZMVSUWMCPAN-OOLPFSOCSA-N
MW323.39 g/mol
LogP1.37
Rot. Bonds6

About ethyl 4-phenylbutanoate;(2S,4R)-4-hydroxypyrrolidine-2-carboxylic acid

ethyl 4-phenylbutanoate;(2S,4R)-4-hydroxypyrrolidine-2-carboxylic acid (PubChem CID 68625775) has the molecular formula C17H25NO5 and a molecular weight of 323.39 g/mol. Its IUPAC name is ethyl 4-phenylbutanoate;(2S,4R)-4-hydroxypyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Nameethyl 4-phenylbutanoate;(2S,4R)-4-hydroxypyrrolidine-2-carboxylic acid
PubChem CID68625775
Molecular FormulaC17H25NO5
Molecular Weight323.39 g/mol
Exact Mass323.17
IUPAC Nameethyl 4-phenylbutanoate;(2S,4R)-4-hydroxypyrrolidine-2-carboxylic acid
SMILESCCOC(=O)CCCc1ccccc1.O=C(O)[C@@H]1C[C@@H](O)CN1
InChIInChI=1S/C12H16O2.C5H9NO3/c1-2-14-12(13)10-6-9-11-7-4-3-5-8-11;7-3-1-4(5(8)9)6-2-3/h3-5,7-8H,2,6,9-10H2,1H3;3-4,6-7H,1-2H2,(H,8,9)/t;3-,4+/m.1/s1
InChIKeyBAGZMVSUWMCPAN-OOLPFSOCSA-N
XLogP1.37
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 51.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-(4-hydroxypyrrolidine-2-carbonyl)piperazin-1-yl]-4-phenylbutan-1-one
CID 119764298
(2S)-2-amino-3-phenylpropanoic acid;(2S,4R)-4-hydroxypyrrolidine-2-carboxylic acid
CID 159230149
ethyl 4-[3-(4-ethoxy-4-oxobutyl)phenyl]butanoate
CID 86073242
(2S,4R)-4-(4-phenylbutoxy)pyrrolidine-2-carboxylic acid
CID 137347871
ethyl 4-(4-methylphenyl)butanoate
CID 10013221
ethoxycarbonyl 5-phenylpentanoate
CID 174404488
4,4-diamino-N-benzylbutanamide;(2S,4R)-4-hydroxypyrrolidine-2-carboxylic acid
CID 175113737
(2S)-N,N-dibenzyl-4-hydroxypyrrolidine-2-carboxamide
CID 59336257
ethyl 4-(4-hydroxyphenyl)butanoate
CID 11333255
4-hydroxy-N-(4-phenylbutan-2-yl)pyrrolidine-2-carboxamide
CID 61254438
benzyl 4-phenylbutanoate
CID 11961623
(2S,4R)-4-hydroxypyrrolidine-2-carboxylic acid;1H-pyrrole
CID 172843797

Frequently Asked Questions

What is the IUPAC name of ethyl 4-phenylbutanoate;(2S,4R)-4-hydroxypyrrolidine-2-carboxylic acid?
The IUPAC name of ethyl 4-phenylbutanoate;(2S,4R)-4-hydroxypyrrolidine-2-carboxylic acid (CID 68625775) is ethyl 4-phenylbutanoate;(2S,4R)-4-hydroxypyrrolidine-2-carboxylic acid.
What is the SMILES notation for ethyl 4-phenylbutanoate;(2S,4R)-4-hydroxypyrrolidine-2-carboxylic acid?
The canonical SMILES for ethyl 4-phenylbutanoate;(2S,4R)-4-hydroxypyrrolidine-2-carboxylic acid is CCOC(=O)CCCc1ccccc1.O=C(O)[C@@H]1C[C@@H](O)CN1.
What is the InChIKey of ethyl 4-phenylbutanoate;(2S,4R)-4-hydroxypyrrolidine-2-carboxylic acid?
The InChIKey is BAGZMVSUWMCPAN-OOLPFSOCSA-N. The full InChI is InChI=1S/C12H16O2.C5H9NO3/c1-2-14-12(13)10-6-9-11-7-4-3-5-8-11;7-3-1-4(5(8)9)6-2-3/h3-5,7-8H,2,6,9-10H2,1H3;3-4,6-7H,1-2H2,(H,8,9)/t;3-,4+/m.1/s1.
What are the key properties of ethyl 4-phenylbutanoate;(2S,4R)-4-hydroxypyrrolidine-2-carboxylic acid?
ethyl 4-phenylbutanoate;(2S,4R)-4-hydroxypyrrolidine-2-carboxylic acid has a molecular weight of 323.39 g/mol, XLogP of 1.37, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-phenylbutanoate;(2S,4R)-4-hydroxypyrrolidine-2-carboxylic acid is sourced from PubChem (CID 68625775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).