ditert-butyl (4R)-3-methylidene-4-[(R)-phenyl(1H-pyrrol-2-yl)methyl]cyclopentane-1,1-dicarboxylate

C27H35NO4 — CID 134941497

IUPACditert-butyl (4R)-3-methylidene-4-[(R)-phenyl(1H-pyrrol-2-yl)methyl]cyclopentane-1,1-dicarboxylate
SMILESC=C1CC(C(=O)OC(C)(C)C)(C(=O)OC(C)(C)C)C[C@@H]1[C@H](c1ccccc1)c1ccc[nH]1
InChIInChI=1S/C27H35NO4/c1-18-16-27(23(29)31-25(2,3)4,24(30)32-26(5,6)7)17-20(18)22(21-14-11-15-28-21)19-12-9-8-10-13-19/h8-15,20,22,28H,1,16-17H2,2-7H3/t20-,22-/m0/s1
InChIKeyMVDJBASDZVQIKG-UNMCSNQZSA-N
MW437.58 g/mol
LogP5.78
Rot. Bonds5

About ditert-butyl (4R)-3-methylidene-4-[(R)-phenyl(1H-pyrrol-2-yl)methyl]cyclopentane-1,1-dicarboxylate

ditert-butyl (4R)-3-methylidene-4-[(R)-phenyl(1H-pyrrol-2-yl)methyl]cyclopentane-1,1-dicarboxylate (PubChem CID 134941497) has the molecular formula C27H35NO4 and a molecular weight of 437.58 g/mol. Its IUPAC name is ditert-butyl (4R)-3-methylidene-4-[(R)-phenyl(1H-pyrrol-2-yl)methyl]cyclopentane-1,1-dicarboxylate.

Molecular Properties

Compound Nameditert-butyl (4R)-3-methylidene-4-[(R)-phenyl(1H-pyrrol-2-yl)methyl]cyclopentane-1,1-dicarboxylate
PubChem CID134941497
Molecular FormulaC27H35NO4
Molecular Weight437.58 g/mol
Exact Mass437.26
IUPAC Nameditert-butyl (4R)-3-methylidene-4-[(R)-phenyl(1H-pyrrol-2-yl)methyl]cyclopentane-1,1-dicarboxylate
SMILESC=C1CC(C(=O)OC(C)(C)C)(C(=O)OC(C)(C)C)C[C@@H]1[C@H](c1ccccc1)c1ccc[nH]1
InChIInChI=1S/C27H35NO4/c1-18-16-27(23(29)31-25(2,3)4,24(30)32-26(5,6)7)17-20(18)22(21-14-11-15-28-21)19-12-9-8-10-13-19/h8-15,20,22,28H,1,16-17H2,2-7H3/t20-,22-/m0/s1
InChIKeyMVDJBASDZVQIKG-UNMCSNQZSA-N
XLogP5.78
TPSA68.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.58
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[(1S,2R,3R)-2-(1H-indol-3-ylmethyl)-2,3-dimethyl-6-propan-2-ylidenecyclohexyl]propanoate
CID 46831975
3-[2,2-Dicarbmethoxyethyl]indole
CID 582583
diethyl 2-[4-(1H-indol-3-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]propanedioate
CID 135164461
diethyl 2-[(5-fluoro-1H-indol-3-yl)methyl]-2-methylpropanedioate
CID 25140359
tert-butyl 3-[3-(2-fluorophenyl)-1H-pyrrol-2-yl]propanoate
CID 57249679
tert-butyl 4-(4-fluoro-1H-indol-3-yl)cyclohex-3-enecarboxylate
CID 90041298
ethyl 5-[3-[4-(trifluoromethyl)phenyl]-1H-pyrrol-2-yl]pentanoate
CID 90990824
methyl 5-[3-[4-(trifluoromethyl)phenyl]-1H-pyrrol-2-yl]pentanoate
CID 91235976
methyl 3-[4-[3-propan-2-yl-5-(trifluoromethyl)phenyl]-1H-pyrrol-2-yl]propanoate
CID 141284168
dimethyl 2-[1-[3-(4-fluorophenyl)-1H-pyrrol-2-yl]cyclopentanecarbonyl]propanedioate
CID 141508051
ethyl 1-[3-(4-fluorophenyl)-1H-pyrrol-2-yl]cyclohexane-1-carboxylate
CID 141508056
dimethyl 2-[1-[3-(4-fluorophenyl)-1H-pyrrol-2-yl]cyclohexanecarbonyl]propanedioate
CID 141508058

Frequently Asked Questions

What is the IUPAC name of ditert-butyl (4R)-3-methylidene-4-[(R)-phenyl(1H-pyrrol-2-yl)methyl]cyclopentane-1,1-dicarboxylate?
The IUPAC name of ditert-butyl (4R)-3-methylidene-4-[(R)-phenyl(1H-pyrrol-2-yl)methyl]cyclopentane-1,1-dicarboxylate (CID 134941497) is ditert-butyl (4R)-3-methylidene-4-[(R)-phenyl(1H-pyrrol-2-yl)methyl]cyclopentane-1,1-dicarboxylate.
What is the SMILES notation for ditert-butyl (4R)-3-methylidene-4-[(R)-phenyl(1H-pyrrol-2-yl)methyl]cyclopentane-1,1-dicarboxylate?
The canonical SMILES for ditert-butyl (4R)-3-methylidene-4-[(R)-phenyl(1H-pyrrol-2-yl)methyl]cyclopentane-1,1-dicarboxylate is C=C1CC(C(=O)OC(C)(C)C)(C(=O)OC(C)(C)C)C[C@@H]1[C@H](c1ccccc1)c1ccc[nH]1.
What is the InChIKey of ditert-butyl (4R)-3-methylidene-4-[(R)-phenyl(1H-pyrrol-2-yl)methyl]cyclopentane-1,1-dicarboxylate?
The InChIKey is MVDJBASDZVQIKG-UNMCSNQZSA-N. The full InChI is InChI=1S/C27H35NO4/c1-18-16-27(23(29)31-25(2,3)4,24(30)32-26(5,6)7)17-20(18)22(21-14-11-15-28-21)19-12-9-8-10-13-19/h8-15,20,22,28H,1,16-17H2,2-7H3/t20-,22-/m0/s1.
What are the key properties of ditert-butyl (4R)-3-methylidene-4-[(R)-phenyl(1H-pyrrol-2-yl)methyl]cyclopentane-1,1-dicarboxylate?
ditert-butyl (4R)-3-methylidene-4-[(R)-phenyl(1H-pyrrol-2-yl)methyl]cyclopentane-1,1-dicarboxylate has a molecular weight of 437.58 g/mol, XLogP of 5.78, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl (4R)-3-methylidene-4-[(R)-phenyl(1H-pyrrol-2-yl)methyl]cyclopentane-1,1-dicarboxylate is sourced from PubChem (CID 134941497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).