4-O-[(2R)-1-[[(1S,2S,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 1-O-ethyl (E)-but-2-enedioate

C17H27NO5 — CID 11917647

IUPAC4-O-[(2R)-1-[[(1S,2S,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 1-O-ethyl (E)-but-2-enedioate
SMILESCCOC(=O)/C=C/C(=O)O[C@H](C)C(=O)N[C@H]1CCC[C@H](C)[C@@H]1C
InChIInChI=1S/C17H27NO5/c1-5-22-15(19)9-10-16(20)23-13(4)17(21)18-14-8-6-7-11(2)12(14)3/h9-14H,5-8H2,1-4H3,(H,18,21)/b10-9+/t11-,12-,13+,14-/m0/s1
InChIKeyOMCGWJJFENABKU-ATKQGAHNSA-N
MW325.41 g/mol
LogP1.98
Rot. Bonds6

About 4-O-[(2R)-1-[[(1S,2S,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 1-O-ethyl (E)-but-2-enedioate

4-O-[(2R)-1-[[(1S,2S,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 1-O-ethyl (E)-but-2-enedioate (PubChem CID 11917647) has the molecular formula C17H27NO5 and a molecular weight of 325.41 g/mol. Its IUPAC name is 4-O-[(2R)-1-[[(1S,2S,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 1-O-ethyl (E)-but-2-enedioate.

Molecular Properties

Compound Name4-O-[(2R)-1-[[(1S,2S,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 1-O-ethyl (E)-but-2-enedioate
PubChem CID11917647
Molecular FormulaC17H27NO5
Molecular Weight325.41 g/mol
Exact Mass325.19
IUPAC Name4-O-[(2R)-1-[[(1S,2S,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 1-O-ethyl (E)-but-2-enedioate
SMILESCCOC(=O)/C=C/C(=O)O[C@H](C)C(=O)N[C@H]1CCC[C@H](C)[C@@H]1C
InChIInChI=1S/C17H27NO5/c1-5-22-15(19)9-10-16(20)23-13(4)17(21)18-14-8-6-7-11(2)12(14)3/h9-14H,5-8H2,1-4H3,(H,18,21)/b10-9+/t11-,12-,13+,14-/m0/s1
InChIKeyOMCGWJJFENABKU-ATKQGAHNSA-N
XLogP1.98
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 4-O-[(2R)-1-[[(1S,2S,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 1-O-ethyl (E)-but-2-enedioate with MolForge

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Related Compounds

[(2R)-1-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] (E)-3-(furan-2-yl)prop-2-enoate
CID 11917656
[(2R)-1-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] (E)-3-(4-nitrophenyl)prop-2-enoate
CID 11917662
(2S)-2-amino-N-(2,3-dimethylcyclohexyl)butanamide
CID 79025321
2-O-[(2S)-1-[[(1S,2S,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 11909763
2-O-[(2S)-1-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 11909761
[(2R)-1-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate
CID 11919396
[(2R)-1-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate
CID 11934487
ethyl 4-[1-[(2,3-dimethylcyclohexyl)amino]-1-oxopropan-2-yl]oxybenzoate
CID 17396031
2-amino-N-(2,3-dimethylcyclohexyl)-3-methoxypropanamide
CID 81082305
N,N'-bis(2-methylcyclohexyl)methanediamine;diethyl (Z)-but-2-enedioate
CID 160878608
[(2S)-1-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-methylbenzoate
CID 11923256
4-[(2,3-dimethylcyclohexyl)amino]-2,3-dimethyl-4-oxobutanoic acid
CID 103496143

Frequently Asked Questions

What is the IUPAC name of 4-O-[(2R)-1-[[(1S,2S,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 1-O-ethyl (E)-but-2-enedioate?
The IUPAC name of 4-O-[(2R)-1-[[(1S,2S,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 1-O-ethyl (E)-but-2-enedioate (CID 11917647) is 4-O-[(2R)-1-[[(1S,2S,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 1-O-ethyl (E)-but-2-enedioate.
What is the SMILES notation for 4-O-[(2R)-1-[[(1S,2S,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 1-O-ethyl (E)-but-2-enedioate?
The canonical SMILES for 4-O-[(2R)-1-[[(1S,2S,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 1-O-ethyl (E)-but-2-enedioate is CCOC(=O)/C=C/C(=O)O[C@H](C)C(=O)N[C@H]1CCC[C@H](C)[C@@H]1C.
What is the InChIKey of 4-O-[(2R)-1-[[(1S,2S,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 1-O-ethyl (E)-but-2-enedioate?
The InChIKey is OMCGWJJFENABKU-ATKQGAHNSA-N. The full InChI is InChI=1S/C17H27NO5/c1-5-22-15(19)9-10-16(20)23-13(4)17(21)18-14-8-6-7-11(2)12(14)3/h9-14H,5-8H2,1-4H3,(H,18,21)/b10-9+/t11-,12-,13+,14-/m0/s1.
What are the key properties of 4-O-[(2R)-1-[[(1S,2S,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 1-O-ethyl (E)-but-2-enedioate?
4-O-[(2R)-1-[[(1S,2S,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 1-O-ethyl (E)-but-2-enedioate has a molecular weight of 325.41 g/mol, XLogP of 1.98, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[(2R)-1-[[(1S,2S,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 1-O-ethyl (E)-but-2-enedioate is sourced from PubChem (CID 11917647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).