4-(2-oxopyrrolidin-3-yl)butyl 2-phenylacetate

C16H21NO3 — CID 175835175

IUPAC4-(2-oxopyrrolidin-3-yl)butyl 2-phenylacetate
SMILESO=C(Cc1ccccc1)OCCCCC1CCNC1=O
InChIInChI=1S/C16H21NO3/c18-15(12-13-6-2-1-3-7-13)20-11-5-4-8-14-9-10-17-16(14)19/h1-3,6-7,14H,4-5,8-12H2,(H,17,19)
InChIKeyUUCMWKRMKSHKJR-UHFFFAOYSA-N
MW275.35 g/mol
LogP2.08
Rot. Bonds7

About 4-(2-oxopyrrolidin-3-yl)butyl 2-phenylacetate

4-(2-oxopyrrolidin-3-yl)butyl 2-phenylacetate (PubChem CID 175835175) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is 4-(2-oxopyrrolidin-3-yl)butyl 2-phenylacetate.

Molecular Properties

Compound Name4-(2-oxopyrrolidin-3-yl)butyl 2-phenylacetate
PubChem CID175835175
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Name4-(2-oxopyrrolidin-3-yl)butyl 2-phenylacetate
SMILESO=C(Cc1ccccc1)OCCCCC1CCNC1=O
InChIInChI=1S/C16H21NO3/c18-15(12-13-6-2-1-3-7-13)20-11-5-4-8-14-9-10-17-16(14)19/h1-3,6-7,14H,4-5,8-12H2,(H,17,19)
InChIKeyUUCMWKRMKSHKJR-UHFFFAOYSA-N
XLogP2.08
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[(2S)-piperidin-2-yl]ethyl 2-phenylacetate
CID 86319530
(3R)-3-(3-phenylmethoxypropyl)piperidin-2-one
CID 118421052
3-(3-oxo-3-phenylpropyl)pyrrolidin-2-one
CID 59078984
octyl 2-phenylacetate;oxophosphanium
CID 160645862
3-(5-hydroxypentyl)pyrrolidin-2-one
CID 104679269
3-(2-phenylethyl)piperidin-2-one
CID 10798202
[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl] 2-phenylacetate
CID 7874639
benzyl (E,4S)-4-amino-5-(2-oxopyrrolidin-3-yl)pent-2-enoate
CID 170051086
3-[(3R)-2-oxopyrrolidin-3-yl]propanamide
CID 167094318
(4S)-4-amino-3-benzylpiperidin-2-one
CID 70085513
methyl (2S)-3-[(3S)-2-oxopyrrolidin-3-yl]-2-[[(2S)-3-phenyl-2-(3-phenylpropoxycarbonylamino)propanoyl]amino]propanoate
CID 167455829
2-methyl-3-(2-oxopyrrolidin-3-yl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 175458061

Frequently Asked Questions

What is the IUPAC name of 4-(2-oxopyrrolidin-3-yl)butyl 2-phenylacetate?
The IUPAC name of 4-(2-oxopyrrolidin-3-yl)butyl 2-phenylacetate (CID 175835175) is 4-(2-oxopyrrolidin-3-yl)butyl 2-phenylacetate.
What is the SMILES notation for 4-(2-oxopyrrolidin-3-yl)butyl 2-phenylacetate?
The canonical SMILES for 4-(2-oxopyrrolidin-3-yl)butyl 2-phenylacetate is O=C(Cc1ccccc1)OCCCCC1CCNC1=O.
What is the InChIKey of 4-(2-oxopyrrolidin-3-yl)butyl 2-phenylacetate?
The InChIKey is UUCMWKRMKSHKJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3/c18-15(12-13-6-2-1-3-7-13)20-11-5-4-8-14-9-10-17-16(14)19/h1-3,6-7,14H,4-5,8-12H2,(H,17,19).
What are the key properties of 4-(2-oxopyrrolidin-3-yl)butyl 2-phenylacetate?
4-(2-oxopyrrolidin-3-yl)butyl 2-phenylacetate has a molecular weight of 275.35 g/mol, XLogP of 2.08, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-oxopyrrolidin-3-yl)butyl 2-phenylacetate is sourced from PubChem (CID 175835175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).