tert-butyl 5-[(E)-(4,4-dimethyl-5-methylideneoxolan-2-ylidene)-phenylmethyl]-3,4-dimethyl-1H-pyrrole-2-carboxylate

C25H31NO3 — CID 11682639

IUPACtert-butyl 5-[(E)-(4,4-dimethyl-5-methylideneoxolan-2-ylidene)-phenylmethyl]-3,4-dimethyl-1H-pyrrole-2-carboxylate
SMILESC=C1O/C(=C(\c2ccccc2)c2[nH]c(C(=O)OC(C)(C)C)c(C)c2C)CC1(C)C
InChIInChI=1S/C25H31NO3/c1-15-16(2)22(23(27)29-24(4,5)6)26-21(15)20(18-12-10-9-11-13-18)19-14-25(7,8)17(3)28-19/h9-13,26H,3,14H2,1-2,4-8H3/b20-19+
InChIKeySQRCSJVKXFWCRU-FMQUCBEESA-N
MW393.53 g/mol
LogP6.31
Rot. Bonds3

About tert-butyl 5-[(E)-(4,4-dimethyl-5-methylideneoxolan-2-ylidene)-phenylmethyl]-3,4-dimethyl-1H-pyrrole-2-carboxylate

tert-butyl 5-[(E)-(4,4-dimethyl-5-methylideneoxolan-2-ylidene)-phenylmethyl]-3,4-dimethyl-1H-pyrrole-2-carboxylate (PubChem CID 11682639) has the molecular formula C25H31NO3 and a molecular weight of 393.53 g/mol. Its IUPAC name is tert-butyl 5-[(E)-(4,4-dimethyl-5-methylideneoxolan-2-ylidene)-phenylmethyl]-3,4-dimethyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[(E)-(4,4-dimethyl-5-methylideneoxolan-2-ylidene)-phenylmethyl]-3,4-dimethyl-1H-pyrrole-2-carboxylate
PubChem CID11682639
Molecular FormulaC25H31NO3
Molecular Weight393.53 g/mol
Exact Mass393.23
IUPAC Nametert-butyl 5-[(E)-(4,4-dimethyl-5-methylideneoxolan-2-ylidene)-phenylmethyl]-3,4-dimethyl-1H-pyrrole-2-carboxylate
SMILESC=C1O/C(=C(\c2ccccc2)c2[nH]c(C(=O)OC(C)(C)C)c(C)c2C)CC1(C)C
InChIInChI=1S/C25H31NO3/c1-15-16(2)22(23(27)29-24(4,5)6)26-21(15)20(18-12-10-9-11-13-18)19-14-25(7,8)17(3)28-19/h9-13,26H,3,14H2,1-2,4-8H3/b20-19+
InChIKeySQRCSJVKXFWCRU-FMQUCBEESA-N
XLogP6.31
TPSA51.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.53
LogP ≤ 56.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze tert-butyl 5-[(E)-(4,4-dimethyl-5-methylideneoxolan-2-ylidene)-phenylmethyl]-3,4-dimethyl-1H-pyrrole-2-carboxylate with MolForge

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Related Compounds

tert-butyl 5-[(1Z)-1-(4,4-dimethyl-5-oxooxolan-2-ylidene)ethyl]-3,4-dimethyl-1H-pyrrole-2-carboxylate
CID 11427589
tert-butyl 4-bromo-5-[(E)-(4,4-dimethyl-5-oxooxolan-2-ylidene)-(4-methylphenyl)methyl]-1H-pyrrole-2-carboxylate
CID 132530231
tert-butyl 5-[(1Z)-1-(4,4-dimethyl-5-sulfanylidenepyrrolidin-2-ylidene)ethyl]-3,4-dimethyl-1H-pyrrole-2-carboxylate
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CID 162139404
CID 162139404
tert-butyl 3-methyl-4,5-dihydro-1H-benzo[g]indole-2-carboxylate
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tert-butyl 5-[(1Z)-1-(5-formyl-4,4-dimethyl-3H-pyrrol-2-ylidene)ethyl]-3,4-dimethyl-1H-pyrrole-2-carboxylate
CID 164677307
tert-butyl 3-[(3-ethyl-4-methyl-5-phenylmethoxycarbonyl-1H-pyrrol-2-yl)methyl]-4,5,6,7-tetrahydro-2H-isoindole-1-carboxylate
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tert-butyl 3,4-dimethyl-1H-pyrrole-2-carboxylate
CID 11116944
tert-butyl 4-ethyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 2825670
tert-butyl 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate
CID 10753766
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[(E)-(4,4-dimethyl-5-methylideneoxolan-2-ylidene)-phenylmethyl]-3,4-dimethyl-1H-pyrrole-2-carboxylate?
The IUPAC name of tert-butyl 5-[(E)-(4,4-dimethyl-5-methylideneoxolan-2-ylidene)-phenylmethyl]-3,4-dimethyl-1H-pyrrole-2-carboxylate (CID 11682639) is tert-butyl 5-[(E)-(4,4-dimethyl-5-methylideneoxolan-2-ylidene)-phenylmethyl]-3,4-dimethyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for tert-butyl 5-[(E)-(4,4-dimethyl-5-methylideneoxolan-2-ylidene)-phenylmethyl]-3,4-dimethyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for tert-butyl 5-[(E)-(4,4-dimethyl-5-methylideneoxolan-2-ylidene)-phenylmethyl]-3,4-dimethyl-1H-pyrrole-2-carboxylate is C=C1O/C(=C(\c2ccccc2)c2[nH]c(C(=O)OC(C)(C)C)c(C)c2C)CC1(C)C.
What is the InChIKey of tert-butyl 5-[(E)-(4,4-dimethyl-5-methylideneoxolan-2-ylidene)-phenylmethyl]-3,4-dimethyl-1H-pyrrole-2-carboxylate?
The InChIKey is SQRCSJVKXFWCRU-FMQUCBEESA-N. The full InChI is InChI=1S/C25H31NO3/c1-15-16(2)22(23(27)29-24(4,5)6)26-21(15)20(18-12-10-9-11-13-18)19-14-25(7,8)17(3)28-19/h9-13,26H,3,14H2,1-2,4-8H3/b20-19+.
What are the key properties of tert-butyl 5-[(E)-(4,4-dimethyl-5-methylideneoxolan-2-ylidene)-phenylmethyl]-3,4-dimethyl-1H-pyrrole-2-carboxylate?
tert-butyl 5-[(E)-(4,4-dimethyl-5-methylideneoxolan-2-ylidene)-phenylmethyl]-3,4-dimethyl-1H-pyrrole-2-carboxylate has a molecular weight of 393.53 g/mol, XLogP of 6.31, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[(E)-(4,4-dimethyl-5-methylideneoxolan-2-ylidene)-phenylmethyl]-3,4-dimethyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 11682639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).