methyl 7-[(2R)-2-[(E,3R)-3-hydroxy-3-(1-pent-2-ynylcyclopropyl)prop-1-enyl]-5-oxopyrrolidin-1-yl]heptanoate

C23H35NO4 — CID 86295959

IUPACmethyl 7-[(2R)-2-[(E,3R)-3-hydroxy-3-(1-pent-2-ynylcyclopropyl)prop-1-enyl]-5-oxopyrrolidin-1-yl]heptanoate
SMILESCCC#CCC1([C@H](O)/C=C/[C@H]2CCC(=O)N2CCCCCCC(=O)OC)CC1
InChIInChI=1S/C23H35NO4/c1-3-4-8-15-23(16-17-23)20(25)13-11-19-12-14-21(26)24(19)18-9-6-5-7-10-22(27)28-2/h11,13,19-20,25H,3,5-7,9-10,12,14-18H2,1-2H3/b13-11+/t19-,20+/m0/s1
InChIKeyHOGLITIZSUJPFC-DMBFJYOSSA-N
MW389.54 g/mol
LogP3.60
Rot. Bonds11

About methyl 7-[(2R)-2-[(E,3R)-3-hydroxy-3-(1-pent-2-ynylcyclopropyl)prop-1-enyl]-5-oxopyrrolidin-1-yl]heptanoate

methyl 7-[(2R)-2-[(E,3R)-3-hydroxy-3-(1-pent-2-ynylcyclopropyl)prop-1-enyl]-5-oxopyrrolidin-1-yl]heptanoate (PubChem CID 86295959) has the molecular formula C23H35NO4 and a molecular weight of 389.54 g/mol. Its IUPAC name is methyl 7-[(2R)-2-[(E,3R)-3-hydroxy-3-(1-pent-2-ynylcyclopropyl)prop-1-enyl]-5-oxopyrrolidin-1-yl]heptanoate.

Molecular Properties

Compound Namemethyl 7-[(2R)-2-[(E,3R)-3-hydroxy-3-(1-pent-2-ynylcyclopropyl)prop-1-enyl]-5-oxopyrrolidin-1-yl]heptanoate
PubChem CID86295959
Molecular FormulaC23H35NO4
Molecular Weight389.54 g/mol
Exact Mass389.26
IUPAC Namemethyl 7-[(2R)-2-[(E,3R)-3-hydroxy-3-(1-pent-2-ynylcyclopropyl)prop-1-enyl]-5-oxopyrrolidin-1-yl]heptanoate
SMILESCCC#CCC1([C@H](O)/C=C/[C@H]2CCC(=O)N2CCCCCCC(=O)OC)CC1
InChIInChI=1S/C23H35NO4/c1-3-4-8-15-23(16-17-23)20(25)13-11-19-12-14-21(26)24(19)18-9-6-5-7-10-22(27)28-2/h11,13,19-20,25H,3,5-7,9-10,12,14-18H2,1-2H3/b13-11+/t19-,20+/m0/s1
InChIKeyHOGLITIZSUJPFC-DMBFJYOSSA-N
XLogP3.60
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.54
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 7-[(2R)-2-[(E,3R)-3-hydroxy-3-(1-pent-2-ynylcyclopropyl)prop-1-enyl]-5-oxopyrrolidin-1-yl]heptanoate?
The IUPAC name of methyl 7-[(2R)-2-[(E,3R)-3-hydroxy-3-(1-pent-2-ynylcyclopropyl)prop-1-enyl]-5-oxopyrrolidin-1-yl]heptanoate (CID 86295959) is methyl 7-[(2R)-2-[(E,3R)-3-hydroxy-3-(1-pent-2-ynylcyclopropyl)prop-1-enyl]-5-oxopyrrolidin-1-yl]heptanoate.
What is the SMILES notation for methyl 7-[(2R)-2-[(E,3R)-3-hydroxy-3-(1-pent-2-ynylcyclopropyl)prop-1-enyl]-5-oxopyrrolidin-1-yl]heptanoate?
The canonical SMILES for methyl 7-[(2R)-2-[(E,3R)-3-hydroxy-3-(1-pent-2-ynylcyclopropyl)prop-1-enyl]-5-oxopyrrolidin-1-yl]heptanoate is CCC#CCC1([C@H](O)/C=C/[C@H]2CCC(=O)N2CCCCCCC(=O)OC)CC1.
What is the InChIKey of methyl 7-[(2R)-2-[(E,3R)-3-hydroxy-3-(1-pent-2-ynylcyclopropyl)prop-1-enyl]-5-oxopyrrolidin-1-yl]heptanoate?
The InChIKey is HOGLITIZSUJPFC-DMBFJYOSSA-N. The full InChI is InChI=1S/C23H35NO4/c1-3-4-8-15-23(16-17-23)20(25)13-11-19-12-14-21(26)24(19)18-9-6-5-7-10-22(27)28-2/h11,13,19-20,25H,3,5-7,9-10,12,14-18H2,1-2H3/b13-11+/t19-,20+/m0/s1.
What are the key properties of methyl 7-[(2R)-2-[(E,3R)-3-hydroxy-3-(1-pent-2-ynylcyclopropyl)prop-1-enyl]-5-oxopyrrolidin-1-yl]heptanoate?
methyl 7-[(2R)-2-[(E,3R)-3-hydroxy-3-(1-pent-2-ynylcyclopropyl)prop-1-enyl]-5-oxopyrrolidin-1-yl]heptanoate has a molecular weight of 389.54 g/mol, XLogP of 3.60, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[(2R)-2-[(E,3R)-3-hydroxy-3-(1-pent-2-ynylcyclopropyl)prop-1-enyl]-5-oxopyrrolidin-1-yl]heptanoate is sourced from PubChem (CID 86295959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).