methyl 2-[(3S)-3-butyl-2-oxopyrrolidin-1-yl]pent-4-enoate

C14H23NO3 — CID 69312078

IUPACmethyl 2-[(3S)-3-butyl-2-oxopyrrolidin-1-yl]pent-4-enoate
SMILESC=CCC(C(=O)OC)N1CC[C@H](CCCC)C1=O
InChIInChI=1S/C14H23NO3/c1-4-6-8-11-9-10-15(13(11)16)12(7-5-2)14(17)18-3/h5,11-12H,2,4,6-10H2,1,3H3/t11-,12?/m0/s1
InChIKeyBPKVSIHJVFSQRL-PXYINDEMSA-N
MW253.34 g/mol
LogP2.14
Rot. Bonds7

About methyl 2-[(3S)-3-butyl-2-oxopyrrolidin-1-yl]pent-4-enoate

methyl 2-[(3S)-3-butyl-2-oxopyrrolidin-1-yl]pent-4-enoate (PubChem CID 69312078) has the molecular formula C14H23NO3 and a molecular weight of 253.34 g/mol. Its IUPAC name is methyl 2-[(3S)-3-butyl-2-oxopyrrolidin-1-yl]pent-4-enoate.

Molecular Properties

Compound Namemethyl 2-[(3S)-3-butyl-2-oxopyrrolidin-1-yl]pent-4-enoate
PubChem CID69312078
Molecular FormulaC14H23NO3
Molecular Weight253.34 g/mol
Exact Mass253.17
IUPAC Namemethyl 2-[(3S)-3-butyl-2-oxopyrrolidin-1-yl]pent-4-enoate
SMILESC=CCC(C(=O)OC)N1CC[C@H](CCCC)C1=O
InChIInChI=1S/C14H23NO3/c1-4-6-8-11-9-10-15(13(11)16)12(7-5-2)14(17)18-3/h5,11-12H,2,4,6-10H2,1,3H3/t11-,12?/m0/s1
InChIKeyBPKVSIHJVFSQRL-PXYINDEMSA-N
XLogP2.14
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.34
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3S)-3-butyl-2-oxopyrrolidin-1-yl]pent-4-enoate?
The IUPAC name of methyl 2-[(3S)-3-butyl-2-oxopyrrolidin-1-yl]pent-4-enoate (CID 69312078) is methyl 2-[(3S)-3-butyl-2-oxopyrrolidin-1-yl]pent-4-enoate.
What is the SMILES notation for methyl 2-[(3S)-3-butyl-2-oxopyrrolidin-1-yl]pent-4-enoate?
The canonical SMILES for methyl 2-[(3S)-3-butyl-2-oxopyrrolidin-1-yl]pent-4-enoate is C=CCC(C(=O)OC)N1CC[C@H](CCCC)C1=O.
What is the InChIKey of methyl 2-[(3S)-3-butyl-2-oxopyrrolidin-1-yl]pent-4-enoate?
The InChIKey is BPKVSIHJVFSQRL-PXYINDEMSA-N. The full InChI is InChI=1S/C14H23NO3/c1-4-6-8-11-9-10-15(13(11)16)12(7-5-2)14(17)18-3/h5,11-12H,2,4,6-10H2,1,3H3/t11-,12?/m0/s1.
What are the key properties of methyl 2-[(3S)-3-butyl-2-oxopyrrolidin-1-yl]pent-4-enoate?
methyl 2-[(3S)-3-butyl-2-oxopyrrolidin-1-yl]pent-4-enoate has a molecular weight of 253.34 g/mol, XLogP of 2.14, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3S)-3-butyl-2-oxopyrrolidin-1-yl]pent-4-enoate is sourced from PubChem (CID 69312078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).