butyl 1-(1,3-dioxoisoindol-2-yl)cyclopropane-1-carboxylate

C16H17NO4 — CID 86677371

IUPACbutyl 1-(1,3-dioxoisoindol-2-yl)cyclopropane-1-carboxylate
SMILESCCCCOC(=O)C1(N2C(=O)c3ccccc3C2=O)CC1
InChIInChI=1S/C16H17NO4/c1-2-3-10-21-15(20)16(8-9-16)17-13(18)11-6-4-5-7-12(11)14(17)19/h4-7H,2-3,8-10H2,1H3
InChIKeyKYTAHVQHYBYVGR-UHFFFAOYSA-N
MW287.32 g/mol
LogP2.16
Rot. Bonds5

About butyl 1-(1,3-dioxoisoindol-2-yl)cyclopropane-1-carboxylate

butyl 1-(1,3-dioxoisoindol-2-yl)cyclopropane-1-carboxylate (PubChem CID 86677371) has the molecular formula C16H17NO4 and a molecular weight of 287.32 g/mol. Its IUPAC name is butyl 1-(1,3-dioxoisoindol-2-yl)cyclopropane-1-carboxylate.

Molecular Properties

Compound Namebutyl 1-(1,3-dioxoisoindol-2-yl)cyclopropane-1-carboxylate
PubChem CID86677371
Molecular FormulaC16H17NO4
Molecular Weight287.32 g/mol
Exact Mass287.12
IUPAC Namebutyl 1-(1,3-dioxoisoindol-2-yl)cyclopropane-1-carboxylate
SMILESCCCCOC(=O)C1(N2C(=O)c3ccccc3C2=O)CC1
InChIInChI=1S/C16H17NO4/c1-2-3-10-21-15(20)16(8-9-16)17-13(18)11-6-4-5-7-12(11)14(17)19/h4-7H,2-3,8-10H2,1H3
InChIKeyKYTAHVQHYBYVGR-UHFFFAOYSA-N
XLogP2.16
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

butyl 9-hydroxyfluorene-9-carboxylate;silver
CID 122424754
butyl 1-phenylcyclobutane-1-carboxylate
CID 112724955
1-(1,3-dioxoisoindol-2-yl)cyclopentane-1-carboxamide
CID 21441264
dibutyl 2-fluoren-9-ylidenepropanedioate
CID 140879625
dipentyl fluorene-9,9-dicarboxylate
CID 126715860
methyl 1-(1,3-dioxoisoindol-2-yl)-2,2-dimethylcyclopropane-1-carboxylate
CID 15168083
butyl N-[2-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]ethyl]carbamate
CID 108571865
butyl 1-benzylcyclohex-3-ene-1-carboxylate
CID 67113282
ethyl (E)-3-[1-(1,3-dioxoisoindol-2-yl)cyclopropyl]prop-2-enoate
CID 162351471
butyl 2-(5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)acetate
CID 104525118
butyl 3-(1,3-dioxoisoindol-2-yl)-4-oxoazetidine-2-carboxylate
CID 70619212
butyl 2-[9-(1-butoxy-1-oxopentan-2-yl)fluoren-9-yl]pentanoate
CID 141442960

Frequently Asked Questions

What is the IUPAC name of butyl 1-(1,3-dioxoisoindol-2-yl)cyclopropane-1-carboxylate?
The IUPAC name of butyl 1-(1,3-dioxoisoindol-2-yl)cyclopropane-1-carboxylate (CID 86677371) is butyl 1-(1,3-dioxoisoindol-2-yl)cyclopropane-1-carboxylate.
What is the SMILES notation for butyl 1-(1,3-dioxoisoindol-2-yl)cyclopropane-1-carboxylate?
The canonical SMILES for butyl 1-(1,3-dioxoisoindol-2-yl)cyclopropane-1-carboxylate is CCCCOC(=O)C1(N2C(=O)c3ccccc3C2=O)CC1.
What is the InChIKey of butyl 1-(1,3-dioxoisoindol-2-yl)cyclopropane-1-carboxylate?
The InChIKey is KYTAHVQHYBYVGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO4/c1-2-3-10-21-15(20)16(8-9-16)17-13(18)11-6-4-5-7-12(11)14(17)19/h4-7H,2-3,8-10H2,1H3.
What are the key properties of butyl 1-(1,3-dioxoisoindol-2-yl)cyclopropane-1-carboxylate?
butyl 1-(1,3-dioxoisoindol-2-yl)cyclopropane-1-carboxylate has a molecular weight of 287.32 g/mol, XLogP of 2.16, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 1-(1,3-dioxoisoindol-2-yl)cyclopropane-1-carboxylate is sourced from PubChem (CID 86677371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).