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

C11H8O4-2 — CID 7351189

IUPAC(2S)-2-phenylcyclopropane-1,1-dicarboxylate
SMILESO=C([O-])C1(C(=O)[O-])C[C@H]1c1ccccc1
InChIInChI=1S/C11H10O4/c12-9(13)11(10(14)15)6-8(11)7-4-2-1-3-5-7/h1-5,8H,6H2,(H,12,13)(H,14,15)/p-2/t8-/m0/s1
InChIKeyTYTIFABDVSLOJD-QMMMGPOBSA-L
MW204.18 g/mol
LogP-1.34
Rot. Bonds3

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

(2S)-2-phenylcyclopropane-1,1-dicarboxylate (PubChem CID 7351189) has the molecular formula C11H8O4-2 and a molecular weight of 204.18 g/mol. Its IUPAC name is (2S)-2-phenylcyclopropane-1,1-dicarboxylate.

Molecular Properties

Compound Name(2S)-2-phenylcyclopropane-1,1-dicarboxylate
PubChem CID7351189
Molecular FormulaC11H8O4-2
Molecular Weight204.18 g/mol
Exact Mass204.04
IUPAC Name(2S)-2-phenylcyclopropane-1,1-dicarboxylate
SMILESO=C([O-])C1(C(=O)[O-])C[C@H]1c1ccccc1
InChIInChI=1S/C11H10O4/c12-9(13)11(10(14)15)6-8(11)7-4-2-1-3-5-7/h1-5,8H,6H2,(H,12,13)(H,14,15)/p-2/t8-/m0/s1
InChIKeyTYTIFABDVSLOJD-QMMMGPOBSA-L
XLogP-1.34
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.18
LogP ≤ 5-1.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-phenylcyclobutane-1,1-dicarboxylate
CID 7203604
(3R,5S)-5-phenylspiro[2.2]pentane-2,2-dicarboxylate
CID 7336226
dipropyl (2S)-2-phenylcyclopropane-1,1-dicarboxylate
CID 169410245
methyl 1-(2-methylprop-2-enoyl)-2-phenylcyclopropane-1-carboxylate
CID 102264441
1-nitro-2-phenylcyclopropane-1-carboxylic acid
CID 59270533
cis-ethyl (1R,2R)-2-phenyl-1-(pyrrolidine-1-carbonyl)cyclopropane-1-carboxylate
CID 44557722
cis-methyl (1S,2S)-2-phenyl-1-(pyrrolidine-1-carbonyl)cyclopropane-1-carboxylate
CID 44557657
[(1S,2R)-2-nitro-2-[(1R,2S)-1-nitro-2-phenylcyclopropyl]cyclopropyl]benzene
CID 101168607
[(1R,2S)-2-nitro-2-[(1S,2R)-1-nitro-2-phenylcyclopropyl]cyclopropyl]benzene
CID 101168606
1-O-methyl 1-O'-tri(propan-2-yl)silyl 2-phenylcyclopropane-1,1-dicarboxylate
CID 101387645
cis-methyl (1R,2R)-1-(4-fluorobenzoyl)-2-phenylcyclopropane-1-carboxylate
CID 44557655
trans-(1S,2R)-1-(benzylamino)-2-phenylcyclopropane-1-carboxylic acid
CID 89498617

Frequently Asked Questions

What is the IUPAC name of (2S)-2-phenylcyclopropane-1,1-dicarboxylate?
The IUPAC name of (2S)-2-phenylcyclopropane-1,1-dicarboxylate (CID 7351189) is (2S)-2-phenylcyclopropane-1,1-dicarboxylate.
What is the SMILES notation for (2S)-2-phenylcyclopropane-1,1-dicarboxylate?
The canonical SMILES for (2S)-2-phenylcyclopropane-1,1-dicarboxylate is O=C([O-])C1(C(=O)[O-])C[C@H]1c1ccccc1.
What is the InChIKey of (2S)-2-phenylcyclopropane-1,1-dicarboxylate?
The InChIKey is TYTIFABDVSLOJD-QMMMGPOBSA-L. The full InChI is InChI=1S/C11H10O4/c12-9(13)11(10(14)15)6-8(11)7-4-2-1-3-5-7/h1-5,8H,6H2,(H,12,13)(H,14,15)/p-2/t8-/m0/s1.
What are the key properties of (2S)-2-phenylcyclopropane-1,1-dicarboxylate?
(2S)-2-phenylcyclopropane-1,1-dicarboxylate has a molecular weight of 204.18 g/mol, XLogP of -1.34, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-phenylcyclopropane-1,1-dicarboxylate is sourced from PubChem (CID 7351189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).