methyl 7-[1-[4-[1-(cyclopropylmethyl)cyclopropyl]-4-hydroxybutyl]-3-oxopyrrolidin-2-yl]hept-5-enoate

C23H37NO4 — CID 77246889

IUPACmethyl 7-[1-[4-[1-(cyclopropylmethyl)cyclopropyl]-4-hydroxybutyl]-3-oxopyrrolidin-2-yl]hept-5-enoate
SMILESCOC(=O)CCCC=CCC1C(=O)CCN1CCCC(O)C1(CC2CC2)CC1
InChIInChI=1S/C23H37NO4/c1-28-22(27)9-5-3-2-4-7-19-20(25)12-16-24(19)15-6-8-21(26)23(13-14-23)17-18-10-11-18/h2,4,18-19,21,26H,3,5-17H2,1H3
InChIKeyHDTQXYIKNCZVEZ-UHFFFAOYSA-N
MW391.55 g/mol
LogP3.64
Rot. Bonds13

About methyl 7-[1-[4-[1-(cyclopropylmethyl)cyclopropyl]-4-hydroxybutyl]-3-oxopyrrolidin-2-yl]hept-5-enoate

methyl 7-[1-[4-[1-(cyclopropylmethyl)cyclopropyl]-4-hydroxybutyl]-3-oxopyrrolidin-2-yl]hept-5-enoate (PubChem CID 77246889) has the molecular formula C23H37NO4 and a molecular weight of 391.55 g/mol. Its IUPAC name is methyl 7-[1-[4-[1-(cyclopropylmethyl)cyclopropyl]-4-hydroxybutyl]-3-oxopyrrolidin-2-yl]hept-5-enoate.

Molecular Properties

Compound Namemethyl 7-[1-[4-[1-(cyclopropylmethyl)cyclopropyl]-4-hydroxybutyl]-3-oxopyrrolidin-2-yl]hept-5-enoate
PubChem CID77246889
Molecular FormulaC23H37NO4
Molecular Weight391.55 g/mol
Exact Mass391.27
IUPAC Namemethyl 7-[1-[4-[1-(cyclopropylmethyl)cyclopropyl]-4-hydroxybutyl]-3-oxopyrrolidin-2-yl]hept-5-enoate
SMILESCOC(=O)CCCC=CCC1C(=O)CCN1CCCC(O)C1(CC2CC2)CC1
InChIInChI=1S/C23H37NO4/c1-28-22(27)9-5-3-2-4-7-19-20(25)12-16-24(19)15-6-8-21(26)23(13-14-23)17-18-10-11-18/h2,4,18-19,21,26H,3,5-17H2,1H3
InChIKeyHDTQXYIKNCZVEZ-UHFFFAOYSA-N
XLogP3.64
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.55
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 7-[1-[4-[1-(cyclopropylmethyl)cyclopropyl]-4-hydroxybutyl]-3-oxopyrrolidin-2-yl]hept-5-enoate with MolForge

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Related Compounds

7-[1-[4-[1-(cyclopropylmethyl)cyclopropyl]-4-hydroxybutyl]-3-oxopyrrolidin-2-yl]heptanoic acid
CID 66993814
7-[1-[4-[1-(cyclopropylmethyl)cyclobutyl]-4-hydroxybutyl]-3-oxopyrrolidin-2-yl]heptanoic acid
CID 10150673
methyl (Z)-7-[(2R,3R)-1-[4-[tert-butyl(dimethyl)silyl]oxy-4-[1-(cyclopropylmethyl)cyclobutyl]butyl]-3-chloropyrrolidin-2-yl]hept-5-enoate
CID 66993378
methyl (Z)-7-[(1R,2R,3R)-2-[(E)-4-[1-(cyclohexylmethyl)cyclobutyl]-4-hydroxybut-1-enyl]-3-hydroxy-5-oxocyclopentyl]hept-5-enoate
CID 59070692
methyl (Z)-7-[(2S)-1-[4-[1-[tert-butyl(dimethyl)silyl]oxyhexyl]phenyl]-3-oxopyrrolidin-2-yl]hept-5-enoate
CID 71154768
(Z)-7-[(1R,2R,3R)-2-[(E)-4-[1-(cyclopropylmethyl)cyclobutyl]-4-hydroxybut-1-enyl]-3-methoxy-5-oxocyclopentyl]hept-5-enoic acid
CID 70011682
(Z)-7-[(2S,3R)-1-[(4R)-4-(1-butylcyclobutyl)-4-hydroxybutyl]-3-chloropyrrolidin-2-yl]hept-5-enoic acid;(Z)-7-[(2S,3R)-1-[(4S)-4-(1-butylcyclobutyl)-4-hydroxybutyl]-3-chloropyrrolidin-2-yl]hept-5-enoic acid
CID 160731026
(Z)-7-[(2S,3R)-3-chloro-1-[4-(1-ethylcyclobutyl)-4-hydroxybutyl]pyrrolidin-2-yl]hept-5-enoic acid
CID 10172769
methyl 7-[(1R,2R)-3-hydroxy-2-[4-hydroxy-4-(1-methylcyclobutyl)but-1-enyl]-5-oxocyclopentyl]hept-5-enoate
CID 54394928
methyl (Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E)-4-hydroxy-4-(1-prop-2-enylcyclobutyl)but-1-enyl]-5-oxocyclopentyl]hept-5-enoate
CID 59070703
methyl (Z)-7-[2-(3-hydroxy-4,4-dimethyloctyl)-5-oxocyclopentyl]hept-5-enoate
CID 70601351
methyl 7-[(2S)-3,3-dimethoxy-1-(3-oxooctyl)pyrrolidin-2-yl]hept-5-enoate
CID 91176674

Frequently Asked Questions

What is the IUPAC name of methyl 7-[1-[4-[1-(cyclopropylmethyl)cyclopropyl]-4-hydroxybutyl]-3-oxopyrrolidin-2-yl]hept-5-enoate?
The IUPAC name of methyl 7-[1-[4-[1-(cyclopropylmethyl)cyclopropyl]-4-hydroxybutyl]-3-oxopyrrolidin-2-yl]hept-5-enoate (CID 77246889) is methyl 7-[1-[4-[1-(cyclopropylmethyl)cyclopropyl]-4-hydroxybutyl]-3-oxopyrrolidin-2-yl]hept-5-enoate.
What is the SMILES notation for methyl 7-[1-[4-[1-(cyclopropylmethyl)cyclopropyl]-4-hydroxybutyl]-3-oxopyrrolidin-2-yl]hept-5-enoate?
The canonical SMILES for methyl 7-[1-[4-[1-(cyclopropylmethyl)cyclopropyl]-4-hydroxybutyl]-3-oxopyrrolidin-2-yl]hept-5-enoate is COC(=O)CCCC=CCC1C(=O)CCN1CCCC(O)C1(CC2CC2)CC1.
What is the InChIKey of methyl 7-[1-[4-[1-(cyclopropylmethyl)cyclopropyl]-4-hydroxybutyl]-3-oxopyrrolidin-2-yl]hept-5-enoate?
The InChIKey is HDTQXYIKNCZVEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37NO4/c1-28-22(27)9-5-3-2-4-7-19-20(25)12-16-24(19)15-6-8-21(26)23(13-14-23)17-18-10-11-18/h2,4,18-19,21,26H,3,5-17H2,1H3.
What are the key properties of methyl 7-[1-[4-[1-(cyclopropylmethyl)cyclopropyl]-4-hydroxybutyl]-3-oxopyrrolidin-2-yl]hept-5-enoate?
methyl 7-[1-[4-[1-(cyclopropylmethyl)cyclopropyl]-4-hydroxybutyl]-3-oxopyrrolidin-2-yl]hept-5-enoate has a molecular weight of 391.55 g/mol, XLogP of 3.64, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[1-[4-[1-(cyclopropylmethyl)cyclopropyl]-4-hydroxybutyl]-3-oxopyrrolidin-2-yl]hept-5-enoate is sourced from PubChem (CID 77246889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).