[2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate

C15H22N2O3 — CID 4041504

IUPAC[2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate
SMILESCC1CCCCC1NC(=O)COC(=O)c1cccn1C
InChIInChI=1S/C15H22N2O3/c1-11-6-3-4-7-12(11)16-14(18)10-20-15(19)13-8-5-9-17(13)2/h5,8-9,11-12H,3-4,6-7,10H2,1-2H3,(H,16,18)
InChIKeyZMNCMANFIZOHFR-UHFFFAOYSA-N
MW278.35 g/mol
LogP1.88
Rot. Bonds4

About [2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate

[2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate (PubChem CID 4041504) has the molecular formula C15H22N2O3 and a molecular weight of 278.35 g/mol. Its IUPAC name is [2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate.

Molecular Properties

Compound Name[2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate
PubChem CID4041504
Molecular FormulaC15H22N2O3
Molecular Weight278.35 g/mol
Exact Mass278.16
IUPAC Name[2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate
SMILESCC1CCCCC1NC(=O)COC(=O)c1cccn1C
InChIInChI=1S/C15H22N2O3/c1-11-6-3-4-7-12(11)16-14(18)10-20-15(19)13-8-5-9-17(13)2/h5,8-9,11-12H,3-4,6-7,10H2,1-2H3,(H,16,18)
InChIKeyZMNCMANFIZOHFR-UHFFFAOYSA-N
XLogP1.88
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Ethyl 3-methyl-1H-pyrrole-2-carboxylate
CID 5324582
[2-Oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 1-methylpyrrole-2-carboxylate
CID 2411157
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate
CID 2412097
[2-[(1,1-Dioxothiolan-3-yl)amino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate
CID 3943726
[2-Oxo-2-(4-phenylbutan-2-ylamino)ethyl] 1-methylpyrrole-2-carboxylate
CID 4991839
(2-Benzamido-2-oxoethyl) pyridine-2-carboxylate
CID 7477399
[(Z,2S)-5-[[4-[(2E,4E)-5-[(3R,7S)-5,5-dimethyl-1,6-dioxaspiro[2.5]octan-7-yl]-3-methylpenta-2,4-dienyl]cyclohexyl]amino]-5-oxopent-3-en-2-yl] 1-methylpyrrole-2-carboxylate
CID 44549744
Ethyl 1-methylpyrrole-2-carboxylate
CID 90112
Ethyl 3-ethyl-1H-pyrrole-2-carboxylate
CID 597427
Ethyl 4-methyl-1H-pyrrole-2-carboxylate
CID 643361
Pyridine-2-carboxylic acid cyclohexylcarbamoylmethyl ester
CID 1088735
Pyridine-2-carboxylic acid benzylcarbamoyl-methyl ester
CID 2351947

Frequently Asked Questions

What is the IUPAC name of [2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate?
The IUPAC name of [2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate (CID 4041504) is [2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate.
What is the SMILES notation for [2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate?
The canonical SMILES for [2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate is CC1CCCCC1NC(=O)COC(=O)c1cccn1C.
What is the InChIKey of [2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate?
The InChIKey is ZMNCMANFIZOHFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3/c1-11-6-3-4-7-12(11)16-14(18)10-20-15(19)13-8-5-9-17(13)2/h5,8-9,11-12H,3-4,6-7,10H2,1-2H3,(H,16,18).
What are the key properties of [2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate?
[2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate has a molecular weight of 278.35 g/mol, XLogP of 1.88, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate is sourced from PubChem (CID 4041504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).