[2-[[(1S,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 1-ethyl-2,5-dimethylpyrrole-3-carboxylate

C19H30N2O3 — CID 11934754

IUPAC[2-[[(1S,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 1-ethyl-2,5-dimethylpyrrole-3-carboxylate
SMILESCCn1c(C)cc(C(=O)OCC(=O)N[C@H]2CCC[C@H](C)[C@@H]2C)c1C
InChIInChI=1S/C19H30N2O3/c1-6-21-13(3)10-16(15(21)5)19(23)24-11-18(22)20-17-9-7-8-12(2)14(17)4/h10,12,14,17H,6-9,11H2,1-5H3,(H,20,22)/t12-,14-,17-/m0/s1
InChIKeyRYZRFYVKYIQKKH-JDFRZJQESA-N
MW334.46 g/mol
LogP3.22
Rot. Bonds5

About [2-[[(1S,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 1-ethyl-2,5-dimethylpyrrole-3-carboxylate

[2-[[(1S,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 1-ethyl-2,5-dimethylpyrrole-3-carboxylate (PubChem CID 11934754) has the molecular formula C19H30N2O3 and a molecular weight of 334.46 g/mol. Its IUPAC name is [2-[[(1S,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 1-ethyl-2,5-dimethylpyrrole-3-carboxylate.

Molecular Properties

Compound Name[2-[[(1S,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 1-ethyl-2,5-dimethylpyrrole-3-carboxylate
PubChem CID11934754
Molecular FormulaC19H30N2O3
Molecular Weight334.46 g/mol
Exact Mass334.23
IUPAC Name[2-[[(1S,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 1-ethyl-2,5-dimethylpyrrole-3-carboxylate
SMILESCCn1c(C)cc(C(=O)OCC(=O)N[C@H]2CCC[C@H](C)[C@@H]2C)c1C
InChIInChI=1S/C19H30N2O3/c1-6-21-13(3)10-16(15(21)5)19(23)24-11-18(22)20-17-9-7-8-12(2)14(17)4/h10,12,14,17H,6-9,11H2,1-5H3,(H,20,22)/t12-,14-,17-/m0/s1
InChIKeyRYZRFYVKYIQKKH-JDFRZJQESA-N
XLogP3.22
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [2-[[(1S,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 1-ethyl-2,5-dimethylpyrrole-3-carboxylate with MolForge

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Related Compounds

[2-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 1-ethyl-2,5-dimethylpyrrole-3-carboxylate
CID 11934756
[2-[[(1R,2S)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 1-ethyl-2,5-dimethylpyrrole-3-carboxylate
CID 8912997
[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carboxylate
CID 8731980
[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 2-methylbenzoate
CID 16522820
[2-[[(1S,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3,5-dimethylbenzoate
CID 6599986
[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate
CID 8672663
[2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2,4,5-trimethoxybenzoate
CID 11901457
[2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-hydroxybenzoate
CID 6597138
[2-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2,5-dichlorobenzoate
CID 2435807
[2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2,4-dihydroxybenzoate
CID 11926244
[2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-chlorobenzoate
CID 2624406
[2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 5-chloro-2-fluorobenzoate
CID 11930384

Frequently Asked Questions

What is the IUPAC name of [2-[[(1S,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 1-ethyl-2,5-dimethylpyrrole-3-carboxylate?
The IUPAC name of [2-[[(1S,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 1-ethyl-2,5-dimethylpyrrole-3-carboxylate (CID 11934754) is [2-[[(1S,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 1-ethyl-2,5-dimethylpyrrole-3-carboxylate.
What is the SMILES notation for [2-[[(1S,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 1-ethyl-2,5-dimethylpyrrole-3-carboxylate?
The canonical SMILES for [2-[[(1S,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 1-ethyl-2,5-dimethylpyrrole-3-carboxylate is CCn1c(C)cc(C(=O)OCC(=O)N[C@H]2CCC[C@H](C)[C@@H]2C)c1C.
What is the InChIKey of [2-[[(1S,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 1-ethyl-2,5-dimethylpyrrole-3-carboxylate?
The InChIKey is RYZRFYVKYIQKKH-JDFRZJQESA-N. The full InChI is InChI=1S/C19H30N2O3/c1-6-21-13(3)10-16(15(21)5)19(23)24-11-18(22)20-17-9-7-8-12(2)14(17)4/h10,12,14,17H,6-9,11H2,1-5H3,(H,20,22)/t12-,14-,17-/m0/s1.
What are the key properties of [2-[[(1S,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 1-ethyl-2,5-dimethylpyrrole-3-carboxylate?
[2-[[(1S,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 1-ethyl-2,5-dimethylpyrrole-3-carboxylate has a molecular weight of 334.46 g/mol, XLogP of 3.22, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1S,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 1-ethyl-2,5-dimethylpyrrole-3-carboxylate is sourced from PubChem (CID 11934754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).