dipropyl (2S)-2-phenylcyclopropane-1,1-dicarboxylate

C17H22O4 — CID 169410245

IUPACdipropyl (2S)-2-phenylcyclopropane-1,1-dicarboxylate
SMILESCCCOC(=O)C1(C(=O)OCCC)C[C@H]1c1ccccc1
InChIInChI=1S/C17H22O4/c1-3-10-20-15(18)17(16(19)21-11-4-2)12-14(17)13-8-6-5-7-9-13/h5-9,14H,3-4,10-12H2,1-2H3/t14-/m0/s1
InChIKeyPAGLGQVKTAOAPU-AWEZNQCLSA-N
MW290.36 g/mol
LogP3.07
Rot. Bonds7

About dipropyl (2S)-2-phenylcyclopropane-1,1-dicarboxylate

dipropyl (2S)-2-phenylcyclopropane-1,1-dicarboxylate (PubChem CID 169410245) has the molecular formula C17H22O4 and a molecular weight of 290.36 g/mol. Its IUPAC name is dipropyl (2S)-2-phenylcyclopropane-1,1-dicarboxylate.

Molecular Properties

Compound Namedipropyl (2S)-2-phenylcyclopropane-1,1-dicarboxylate
PubChem CID169410245
Molecular FormulaC17H22O4
Molecular Weight290.36 g/mol
Exact Mass290.15
IUPAC Namedipropyl (2S)-2-phenylcyclopropane-1,1-dicarboxylate
SMILESCCCOC(=O)C1(C(=O)OCCC)C[C@H]1c1ccccc1
InChIInChI=1S/C17H22O4/c1-3-10-20-15(18)17(16(19)21-11-4-2)12-14(17)13-8-6-5-7-9-13/h5-9,14H,3-4,10-12H2,1-2H3/t14-/m0/s1
InChIKeyPAGLGQVKTAOAPU-AWEZNQCLSA-N
XLogP3.07
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze dipropyl (2S)-2-phenylcyclopropane-1,1-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

cis-ethyl (1R,2R)-2-phenyl-1-(pyrrolidine-1-carbonyl)cyclopropane-1-carboxylate
CID 44557722
diethyl (2R)-2-(4-chlorophenyl)cyclopropane-1,1-dicarboxylate
CID 6933747
cis-ethyl (1R,2R)-1-chloro-2-phenylcyclopropane-1-carboxylate
CID 25137557
trans-ethyl (1R,2R)-1-ethyl-2-phenylcyclopropane-1-carboxylate
CID 102520538
cis-ethyl (1S,2R)-2-phenyl-1-propylcyclopropane-1-carboxylate
CID 101471522
1-ethoxycarbonyl-2-(4-fluorophenyl)cyclopropane-1-carboxylic acid
CID 46935229
(2S)-2-phenylcyclopropane-1,1-dicarboxylate
CID 7351189
1-O-methyl 1-O'-tri(propan-2-yl)silyl 2-phenylcyclopropane-1,1-dicarboxylate
CID 101387645
diethyl 4-oxo-2-phenylcyclohexane-1,1-dicarboxylate
CID 10757908
diethyl 2-(2-chlorophenyl)cyclopropane-1,1-dicarboxylate
CID 12641252
methyl 1-(2-methylprop-2-enoyl)-2-phenylcyclopropane-1-carboxylate
CID 102264441
phenol;propyl carbamate
CID 174701394

Frequently Asked Questions

What is the IUPAC name of dipropyl (2S)-2-phenylcyclopropane-1,1-dicarboxylate?
The IUPAC name of dipropyl (2S)-2-phenylcyclopropane-1,1-dicarboxylate (CID 169410245) is dipropyl (2S)-2-phenylcyclopropane-1,1-dicarboxylate.
What is the SMILES notation for dipropyl (2S)-2-phenylcyclopropane-1,1-dicarboxylate?
The canonical SMILES for dipropyl (2S)-2-phenylcyclopropane-1,1-dicarboxylate is CCCOC(=O)C1(C(=O)OCCC)C[C@H]1c1ccccc1.
What is the InChIKey of dipropyl (2S)-2-phenylcyclopropane-1,1-dicarboxylate?
The InChIKey is PAGLGQVKTAOAPU-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H22O4/c1-3-10-20-15(18)17(16(19)21-11-4-2)12-14(17)13-8-6-5-7-9-13/h5-9,14H,3-4,10-12H2,1-2H3/t14-/m0/s1.
What are the key properties of dipropyl (2S)-2-phenylcyclopropane-1,1-dicarboxylate?
dipropyl (2S)-2-phenylcyclopropane-1,1-dicarboxylate has a molecular weight of 290.36 g/mol, XLogP of 3.07, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dipropyl (2S)-2-phenylcyclopropane-1,1-dicarboxylate is sourced from PubChem (CID 169410245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).