ethyl 2-[2-[(5S)-3,8-dimethyl-2-oxo-4,5,6,7,8,8a-hexahydro-1H-azulen-5-yl]prop-2-enoylamino]acetate

C19H27NO4 — CID 25131412

IUPACethyl 2-[2-[(5S)-3,8-dimethyl-2-oxo-4,5,6,7,8,8a-hexahydro-1H-azulen-5-yl]prop-2-enoylamino]acetate
SMILESC=C(C(=O)NCC(=O)OCC)[C@H]1CCC(C)C2CC(=O)C(C)=C2C1
InChIInChI=1S/C19H27NO4/c1-5-24-18(22)10-20-19(23)12(3)14-7-6-11(2)15-9-17(21)13(4)16(15)8-14/h11,14-15H,3,5-10H2,1-2,4H3,(H,20,23)/t11?,14-,15?/m0/s1
InChIKeyUOLHWPVIPYLRAS-WPBUFGDCSA-N
MW333.43 g/mol
LogP2.56
Rot. Bonds5

About ethyl 2-[2-[(5S)-3,8-dimethyl-2-oxo-4,5,6,7,8,8a-hexahydro-1H-azulen-5-yl]prop-2-enoylamino]acetate

ethyl 2-[2-[(5S)-3,8-dimethyl-2-oxo-4,5,6,7,8,8a-hexahydro-1H-azulen-5-yl]prop-2-enoylamino]acetate (PubChem CID 25131412) has the molecular formula C19H27NO4 and a molecular weight of 333.43 g/mol. Its IUPAC name is ethyl 2-[2-[(5S)-3,8-dimethyl-2-oxo-4,5,6,7,8,8a-hexahydro-1H-azulen-5-yl]prop-2-enoylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[(5S)-3,8-dimethyl-2-oxo-4,5,6,7,8,8a-hexahydro-1H-azulen-5-yl]prop-2-enoylamino]acetate
PubChem CID25131412
Molecular FormulaC19H27NO4
Molecular Weight333.43 g/mol
Exact Mass333.19
IUPAC Nameethyl 2-[2-[(5S)-3,8-dimethyl-2-oxo-4,5,6,7,8,8a-hexahydro-1H-azulen-5-yl]prop-2-enoylamino]acetate
SMILESC=C(C(=O)NCC(=O)OCC)[C@H]1CCC(C)C2CC(=O)C(C)=C2C1
InChIInChI=1S/C19H27NO4/c1-5-24-18(22)10-20-19(23)12(3)14-7-6-11(2)15-9-17(21)13(4)16(15)8-14/h11,14-15H,3,5-10H2,1-2,4H3,(H,20,23)/t11?,14-,15?/m0/s1
InChIKeyUOLHWPVIPYLRAS-WPBUFGDCSA-N
XLogP2.56
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 2-[2-[(5S)-3,8-dimethyl-2-oxo-4,5,6,7,8,8a-hexahydro-1H-azulen-5-yl]prop-2-enoylamino]acetate with MolForge

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Related Compounds

methyl (2S)-2-[2-[(5S)-3,8-dimethyl-2-oxo-4,5,6,7,8,8a-hexahydro-1H-azulen-5-yl]prop-2-enoylamino]propanoate
CID 25130756
ethyl 2-(cyclopropanecarbonylamino)acetate
CID 5228151
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CID 64743741
(2-ethoxy-2-oxoethyl)carbamothioic S-acid
CID 123218548
ethyl 2-[[2-(hydroxymethyl)-3-methylpyrrolidine-1-carbonyl]amino]acetate
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(2-ethoxy-2-oxoethyl)carbamic acid
CID 18800943
1-[(2-ethoxy-2-oxoethyl)carbamoyl]-3-methylpyrrolidine-2-carboxylic acid
CID 102781899
ethyl 2-(1-phenylethenylamino)acetate
CID 142204564
ethyl 2-[(3-methyl-2-oxobutanoyl)amino]acetate
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ethyl 2-[(2-oxo-1,3-thiazolidine-4-carbonyl)amino]acetate
CID 60817082
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CID 4193724
ethyl 2-(carbamoyl(15N)amino)acetate
CID 46781708

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[(5S)-3,8-dimethyl-2-oxo-4,5,6,7,8,8a-hexahydro-1H-azulen-5-yl]prop-2-enoylamino]acetate?
The IUPAC name of ethyl 2-[2-[(5S)-3,8-dimethyl-2-oxo-4,5,6,7,8,8a-hexahydro-1H-azulen-5-yl]prop-2-enoylamino]acetate (CID 25131412) is ethyl 2-[2-[(5S)-3,8-dimethyl-2-oxo-4,5,6,7,8,8a-hexahydro-1H-azulen-5-yl]prop-2-enoylamino]acetate.
What is the SMILES notation for ethyl 2-[2-[(5S)-3,8-dimethyl-2-oxo-4,5,6,7,8,8a-hexahydro-1H-azulen-5-yl]prop-2-enoylamino]acetate?
The canonical SMILES for ethyl 2-[2-[(5S)-3,8-dimethyl-2-oxo-4,5,6,7,8,8a-hexahydro-1H-azulen-5-yl]prop-2-enoylamino]acetate is C=C(C(=O)NCC(=O)OCC)[C@H]1CCC(C)C2CC(=O)C(C)=C2C1.
What is the InChIKey of ethyl 2-[2-[(5S)-3,8-dimethyl-2-oxo-4,5,6,7,8,8a-hexahydro-1H-azulen-5-yl]prop-2-enoylamino]acetate?
The InChIKey is UOLHWPVIPYLRAS-WPBUFGDCSA-N. The full InChI is InChI=1S/C19H27NO4/c1-5-24-18(22)10-20-19(23)12(3)14-7-6-11(2)15-9-17(21)13(4)16(15)8-14/h11,14-15H,3,5-10H2,1-2,4H3,(H,20,23)/t11?,14-,15?/m0/s1.
What are the key properties of ethyl 2-[2-[(5S)-3,8-dimethyl-2-oxo-4,5,6,7,8,8a-hexahydro-1H-azulen-5-yl]prop-2-enoylamino]acetate?
ethyl 2-[2-[(5S)-3,8-dimethyl-2-oxo-4,5,6,7,8,8a-hexahydro-1H-azulen-5-yl]prop-2-enoylamino]acetate has a molecular weight of 333.43 g/mol, XLogP of 2.56, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[(5S)-3,8-dimethyl-2-oxo-4,5,6,7,8,8a-hexahydro-1H-azulen-5-yl]prop-2-enoylamino]acetate is sourced from PubChem (CID 25131412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).