[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl] 1-ethyl-2,5-dimethylpyrrole-3-carboxylate

C18H28N2O3 — CID 8912568

IUPAC[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl] 1-ethyl-2,5-dimethylpyrrole-3-carboxylate
SMILESCCn1c(C)cc(C(=O)O[C@H](C)C(=O)NC2CCCCC2)c1C
InChIInChI=1S/C18H28N2O3/c1-5-20-12(2)11-16(13(20)3)18(22)23-14(4)17(21)19-15-9-7-6-8-10-15/h11,14-15H,5-10H2,1-4H3,(H,19,21)/t14-/m1/s1
InChIKeyIGHVHTYMBPGDLX-CQSZACIVSA-N
MW320.43 g/mol
LogP3.12
Rot. Bonds5

About [(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl] 1-ethyl-2,5-dimethylpyrrole-3-carboxylate

[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl] 1-ethyl-2,5-dimethylpyrrole-3-carboxylate (PubChem CID 8912568) has the molecular formula C18H28N2O3 and a molecular weight of 320.43 g/mol. Its IUPAC name is [(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl] 1-ethyl-2,5-dimethylpyrrole-3-carboxylate.

Molecular Properties

Compound Name[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl] 1-ethyl-2,5-dimethylpyrrole-3-carboxylate
PubChem CID8912568
Molecular FormulaC18H28N2O3
Molecular Weight320.43 g/mol
Exact Mass320.21
IUPAC Name[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl] 1-ethyl-2,5-dimethylpyrrole-3-carboxylate
SMILESCCn1c(C)cc(C(=O)O[C@H](C)C(=O)NC2CCCCC2)c1C
InChIInChI=1S/C18H28N2O3/c1-5-20-12(2)11-16(13(20)3)18(22)23-14(4)17(21)19-15-9-7-6-8-10-15/h11,14-15H,5-10H2,1-4H3,(H,19,21)/t14-/m1/s1
InChIKeyIGHVHTYMBPGDLX-CQSZACIVSA-N
XLogP3.12
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.43
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(2R)-1-oxo-1-(pyrimidin-2-ylamino)propan-2-yl] 1-ethyl-2,5-dimethylpyrrole-3-carboxylate
CID 95567799
[(2R)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 1-ethyl-2,5-dimethylpyrrole-3-carboxylate
CID 8912877
[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 1-ethyl-2,5-dimethylpyrrole-3-carboxylate
CID 8911939
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] 1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carboxylate
CID 8732161
[(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 1-ethyl-2,5-dimethylpyrrole-3-carboxylate
CID 8912379
[1-(cycloheptylamino)-1-oxopropan-2-yl] 1,5-dimethylpyrazole-4-carboxylate
CID 47017814
[(2S)-1-(4-bromoanilino)-1-oxopropan-2-yl] 1-ethyl-2,5-dimethylpyrrole-3-carboxylate
CID 8912211
[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl] 2,4-dimethylbenzoate
CID 40699149
[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] 2,5-dimethylthiophene-3-carboxylate
CID 8878392
[(2R)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] 1-ethyl-2,5-dimethylpyrrole-3-carboxylate
CID 8993807
[(2S)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 1-ethyl-2,5-dimethylpyrrole-3-carboxylate
CID 8912224
[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl] 2-hydroxybenzoate
CID 40730891

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl] 1-ethyl-2,5-dimethylpyrrole-3-carboxylate?
The IUPAC name of [(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl] 1-ethyl-2,5-dimethylpyrrole-3-carboxylate (CID 8912568) is [(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl] 1-ethyl-2,5-dimethylpyrrole-3-carboxylate.
What is the SMILES notation for [(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl] 1-ethyl-2,5-dimethylpyrrole-3-carboxylate?
The canonical SMILES for [(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl] 1-ethyl-2,5-dimethylpyrrole-3-carboxylate is CCn1c(C)cc(C(=O)O[C@H](C)C(=O)NC2CCCCC2)c1C.
What is the InChIKey of [(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl] 1-ethyl-2,5-dimethylpyrrole-3-carboxylate?
The InChIKey is IGHVHTYMBPGDLX-CQSZACIVSA-N. The full InChI is InChI=1S/C18H28N2O3/c1-5-20-12(2)11-16(13(20)3)18(22)23-14(4)17(21)19-15-9-7-6-8-10-15/h11,14-15H,5-10H2,1-4H3,(H,19,21)/t14-/m1/s1.
What are the key properties of [(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl] 1-ethyl-2,5-dimethylpyrrole-3-carboxylate?
[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl] 1-ethyl-2,5-dimethylpyrrole-3-carboxylate has a molecular weight of 320.43 g/mol, XLogP of 3.12, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl] 1-ethyl-2,5-dimethylpyrrole-3-carboxylate is sourced from PubChem (CID 8912568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).