[2-[cyclohexen-1-yl(cyclopropyl)amino]-2-oxoethyl] 2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrole-3-carboxylate

C22H27N3O4 — CID 47009457

IUPAC[2-[cyclohexen-1-yl(cyclopropyl)amino]-2-oxoethyl] 2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrole-3-carboxylate
SMILESCc1cc(-n2c(C)cc(C(=O)OCC(=O)N(C3=CCCCC3)C3CC3)c2C)no1
InChIInChI=1S/C22H27N3O4/c1-14-11-19(16(3)24(14)20-12-15(2)29-23-20)22(27)28-13-21(26)25(18-9-10-18)17-7-5-4-6-8-17/h7,11-12,18H,4-6,8-10,13H2,1-3H3
InChIKeySMZRDQBKGKLCLN-UHFFFAOYSA-N
MW397.48 g/mol
LogP4.00
Rot. Bonds6

About [2-[cyclohexen-1-yl(cyclopropyl)amino]-2-oxoethyl] 2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrole-3-carboxylate

[2-[cyclohexen-1-yl(cyclopropyl)amino]-2-oxoethyl] 2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrole-3-carboxylate (PubChem CID 47009457) has the molecular formula C22H27N3O4 and a molecular weight of 397.48 g/mol. Its IUPAC name is [2-[cyclohexen-1-yl(cyclopropyl)amino]-2-oxoethyl] 2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrole-3-carboxylate.

Molecular Properties

Compound Name[2-[cyclohexen-1-yl(cyclopropyl)amino]-2-oxoethyl] 2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrole-3-carboxylate
PubChem CID47009457
Molecular FormulaC22H27N3O4
Molecular Weight397.48 g/mol
Exact Mass397.20
IUPAC Name[2-[cyclohexen-1-yl(cyclopropyl)amino]-2-oxoethyl] 2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrole-3-carboxylate
SMILESCc1cc(-n2c(C)cc(C(=O)OCC(=O)N(C3=CCCCC3)C3CC3)c2C)no1
InChIInChI=1S/C22H27N3O4/c1-14-11-19(16(3)24(14)20-12-15(2)29-23-20)22(27)28-13-21(26)25(18-9-10-18)17-7-5-4-6-8-17/h7,11-12,18H,4-6,8-10,13H2,1-3H3
InChIKeySMZRDQBKGKLCLN-UHFFFAOYSA-N
XLogP4.00
TPSA77.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[cyclohexen-1-yl(cyclopropyl)amino]-2-oxoethyl] 3-methyl-1,2-oxazole-5-carboxylate
CID 75401976
[2-(N-[(3S)-1,1-dioxothiolan-3-yl]anilino)-2-oxoethyl] 2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrole-3-carboxylate
CID 51556226
prop-2-enyl 2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrole-3-carboxylate
CID 78832442
[2-[cyclohexen-1-yl(cyclopropyl)amino]-2-oxoethyl] 3-hydroxy-4-methylbenzoate
CID 35723963
[2-[[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl] 2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrole-3-carboxylate
CID 98702087
N-cyclohexyl-N,2,5-trimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrole-3-carboxamide
CID 86921369
(3-phenyl-1,2-oxazol-5-yl)methyl 2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrole-3-carboxylate
CID 30036525
[2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethyl] 2,4,5-trimethoxybenzoate
CID 2566511
[(3R)-5-oxopyrrolidin-3-yl]methyl 2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrole-3-carboxylate
CID 99582833
[2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethyl] 3-methylbenzoate
CID 2563222
ethyl 2-[2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethyl]sulfanylacetate
CID 51072841
cis-[2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethyl] (1R,2S)-2-methylcyclopropane-1-carboxylate
CID 8020741

Frequently Asked Questions

What is the IUPAC name of [2-[cyclohexen-1-yl(cyclopropyl)amino]-2-oxoethyl] 2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrole-3-carboxylate?
The IUPAC name of [2-[cyclohexen-1-yl(cyclopropyl)amino]-2-oxoethyl] 2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrole-3-carboxylate (CID 47009457) is [2-[cyclohexen-1-yl(cyclopropyl)amino]-2-oxoethyl] 2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrole-3-carboxylate.
What is the SMILES notation for [2-[cyclohexen-1-yl(cyclopropyl)amino]-2-oxoethyl] 2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrole-3-carboxylate?
The canonical SMILES for [2-[cyclohexen-1-yl(cyclopropyl)amino]-2-oxoethyl] 2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrole-3-carboxylate is Cc1cc(-n2c(C)cc(C(=O)OCC(=O)N(C3=CCCCC3)C3CC3)c2C)no1.
What is the InChIKey of [2-[cyclohexen-1-yl(cyclopropyl)amino]-2-oxoethyl] 2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrole-3-carboxylate?
The InChIKey is SMZRDQBKGKLCLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O4/c1-14-11-19(16(3)24(14)20-12-15(2)29-23-20)22(27)28-13-21(26)25(18-9-10-18)17-7-5-4-6-8-17/h7,11-12,18H,4-6,8-10,13H2,1-3H3.
What are the key properties of [2-[cyclohexen-1-yl(cyclopropyl)amino]-2-oxoethyl] 2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrole-3-carboxylate?
[2-[cyclohexen-1-yl(cyclopropyl)amino]-2-oxoethyl] 2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrole-3-carboxylate has a molecular weight of 397.48 g/mol, XLogP of 4.00, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[cyclohexen-1-yl(cyclopropyl)amino]-2-oxoethyl] 2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrole-3-carboxylate is sourced from PubChem (CID 47009457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).