tert-butyl 1-[5-[3-[(1Z)-1-(methylideneamino)buta-1,3-dienyl]phenoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazole-3-carboxylate

C27H32N4O4 — CID 142482762

IUPACtert-butyl 1-[5-[3-[(1Z)-1-(methylideneamino)buta-1,3-dienyl]phenoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazole-3-carboxylate
SMILESC=C/C=C(\N=C)c1cccc(OC2CC3CN(C(=O)n4ccc(C(=O)OC(C)(C)C)n4)CC3C2)c1
InChIInChI=1S/C27H32N4O4/c1-6-8-23(28-5)18-9-7-10-21(13-18)34-22-14-19-16-30(17-20(19)15-22)26(33)31-12-11-24(29-31)25(32)35-27(2,3)4/h6-13,19-20,22H,1,5,14-17H2,2-4H3/b23-8-
InChIKeySBMYHQPLCSYQFQ-NYAPKIOYSA-N
MW476.58 g/mol
LogP4.82
Rot. Bonds6

About tert-butyl 1-[5-[3-[(1Z)-1-(methylideneamino)buta-1,3-dienyl]phenoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazole-3-carboxylate

tert-butyl 1-[5-[3-[(1Z)-1-(methylideneamino)buta-1,3-dienyl]phenoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazole-3-carboxylate (PubChem CID 142482762) has the molecular formula C27H32N4O4 and a molecular weight of 476.58 g/mol. Its IUPAC name is tert-butyl 1-[5-[3-[(1Z)-1-(methylideneamino)buta-1,3-dienyl]phenoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazole-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-[5-[3-[(1Z)-1-(methylideneamino)buta-1,3-dienyl]phenoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazole-3-carboxylate
PubChem CID142482762
Molecular FormulaC27H32N4O4
Molecular Weight476.58 g/mol
Exact Mass476.24
IUPAC Nametert-butyl 1-[5-[3-[(1Z)-1-(methylideneamino)buta-1,3-dienyl]phenoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazole-3-carboxylate
SMILESC=C/C=C(\N=C)c1cccc(OC2CC3CN(C(=O)n4ccc(C(=O)OC(C)(C)C)n4)CC3C2)c1
InChIInChI=1S/C27H32N4O4/c1-6-8-23(28-5)18-9-7-10-21(13-18)34-22-14-19-16-30(17-20(19)15-22)26(33)31-12-11-24(29-31)25(32)35-27(2,3)4/h6-13,19-20,22H,1,5,14-17H2,2-4H3/b23-8-
InChIKeySBMYHQPLCSYQFQ-NYAPKIOYSA-N
XLogP4.82
TPSA86.02 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.58
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze tert-butyl 1-[5-[3-[(1Z)-1-(methylideneamino)buta-1,3-dienyl]phenoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazole-3-carboxylate with MolForge

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Related Compounds

tert-butyl 1-[5-(2-pyrazol-1-ylphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazole-3-carboxylate
CID 142482773
tert-butyl 1-[5-[[3-chloro-2-(trifluoromethyl)phenyl]methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazole-3-carboxylate;ethane
CID 142482845
1-[(3aS,6aR)-5-(3-cyclopentylphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazole-3-carboxylic acid
CID 138563071
1-[5-[3-(1,3-thiazol-5-yl)phenoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazole-3-carboxylic acid
CID 175896426
1-[(3aS,6aR)-5-(3-chloro-5-fluorophenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazole-3-carboxylic acid
CID 138563093
1-[(3aR,6aS)-5-(3-phenylphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-4-(trifluoromethyl)pyrazole-3-carboxylic acid
CID 138563101
1-[(3aS,6aR)-5-(2-chloro-3-methoxyphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazole-3-carboxylic acid
CID 138563121
1-[5-[[4-(trifluoromethyl)-3-pyridinyl]oxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazole-3-carboxylic acid
CID 175896664
tert-butyl 1-[4-(3-chloro-2-pyrrolidin-1-ylphenoxy)piperidine-1-carbonyl]pyrazole-3-carboxylate
CID 135384617
1-[1-[(3aS,6aR)-5-[2-(oxan-4-yl)phenoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone
CID 160707859
tert-butyl 1-[4-[[3-chloro-5-(4-chlorophenoxy)phenyl]methyl]piperazine-1-carbonyl]pyrazole-3-carboxylate
CID 135384552
1-[1-[(3aR,6aS)-5-[[3-chloro-2-(trifluoromethyl)phenyl]methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone
CID 158744640

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-[5-[3-[(1Z)-1-(methylideneamino)buta-1,3-dienyl]phenoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazole-3-carboxylate?
The IUPAC name of tert-butyl 1-[5-[3-[(1Z)-1-(methylideneamino)buta-1,3-dienyl]phenoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazole-3-carboxylate (CID 142482762) is tert-butyl 1-[5-[3-[(1Z)-1-(methylideneamino)buta-1,3-dienyl]phenoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazole-3-carboxylate.
What is the SMILES notation for tert-butyl 1-[5-[3-[(1Z)-1-(methylideneamino)buta-1,3-dienyl]phenoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazole-3-carboxylate?
The canonical SMILES for tert-butyl 1-[5-[3-[(1Z)-1-(methylideneamino)buta-1,3-dienyl]phenoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazole-3-carboxylate is C=C/C=C(\N=C)c1cccc(OC2CC3CN(C(=O)n4ccc(C(=O)OC(C)(C)C)n4)CC3C2)c1.
What is the InChIKey of tert-butyl 1-[5-[3-[(1Z)-1-(methylideneamino)buta-1,3-dienyl]phenoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazole-3-carboxylate?
The InChIKey is SBMYHQPLCSYQFQ-NYAPKIOYSA-N. The full InChI is InChI=1S/C27H32N4O4/c1-6-8-23(28-5)18-9-7-10-21(13-18)34-22-14-19-16-30(17-20(19)15-22)26(33)31-12-11-24(29-31)25(32)35-27(2,3)4/h6-13,19-20,22H,1,5,14-17H2,2-4H3/b23-8-.
What are the key properties of tert-butyl 1-[5-[3-[(1Z)-1-(methylideneamino)buta-1,3-dienyl]phenoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazole-3-carboxylate?
tert-butyl 1-[5-[3-[(1Z)-1-(methylideneamino)buta-1,3-dienyl]phenoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazole-3-carboxylate has a molecular weight of 476.58 g/mol, XLogP of 4.82, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-[5-[3-[(1Z)-1-(methylideneamino)buta-1,3-dienyl]phenoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazole-3-carboxylate is sourced from PubChem (CID 142482762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).