ethyl (E)-4-[[(2R)-butan-2-yl]amino]-3-ethyl-2-methylhex-2-enoate

C15H29NO2 — CID 142878427

IUPACethyl (E)-4-[[(2R)-butan-2-yl]amino]-3-ethyl-2-methylhex-2-enoate
SMILESCCOC(=O)/C(C)=C(\CC)C(CC)N[C@H](C)CC
InChIInChI=1S/C15H29NO2/c1-7-11(5)16-14(9-3)13(8-2)12(6)15(17)18-10-4/h11,14,16H,7-10H2,1-6H3/b13-12+/t11-,14?/m1/s1
InChIKeyQYLKUZADZBEBMQ-BKMIVLOKSA-N
MW255.40 g/mol
LogP3.44
Rot. Bonds8

About ethyl (E)-4-[[(2R)-butan-2-yl]amino]-3-ethyl-2-methylhex-2-enoate

ethyl (E)-4-[[(2R)-butan-2-yl]amino]-3-ethyl-2-methylhex-2-enoate (PubChem CID 142878427) has the molecular formula C15H29NO2 and a molecular weight of 255.40 g/mol. Its IUPAC name is ethyl (E)-4-[[(2R)-butan-2-yl]amino]-3-ethyl-2-methylhex-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4-[[(2R)-butan-2-yl]amino]-3-ethyl-2-methylhex-2-enoate
PubChem CID142878427
Molecular FormulaC15H29NO2
Molecular Weight255.40 g/mol
Exact Mass255.22
IUPAC Nameethyl (E)-4-[[(2R)-butan-2-yl]amino]-3-ethyl-2-methylhex-2-enoate
SMILESCCOC(=O)/C(C)=C(\CC)C(CC)N[C@H](C)CC
InChIInChI=1S/C15H29NO2/c1-7-11(5)16-14(9-3)13(8-2)12(6)15(17)18-10-4/h11,14,16H,7-10H2,1-6H3/b13-12+/t11-,14?/m1/s1
InChIKeyQYLKUZADZBEBMQ-BKMIVLOKSA-N
XLogP3.44
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.40
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl (E)-4-[[(2R)-butan-2-yl]amino]-3-ethyl-2-methylhex-2-enoate with MolForge

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Related Compounds

ethyl 4-amino-3-(butan-2-ylamino)-4-oxobutanoate
CID 66432765
ethyl 3-amino-2,4-dimethylpent-2-enoate
CID 175523894
ethyl 2-(heptan-2-ylamino)butanoate
CID 64668767
1-O-butyl 4-O-ethyl 2-(butan-2-ylamino)butanedioate
CID 10635994
methyl 2-(butan-2-ylamino)octanoate
CID 61024003
methyl 2-(4-methylhexan-2-ylamino)butanoate
CID 115353461
ethyl (Z)-2,3-dimethyl-4-oxopent-2-enoate
CID 124678637
3-(butan-2-ylamino)-4-oxopentanoic acid
CID 82322638
methyl 3-azido-2-(butan-2-ylamino)propanoate
CID 66427531
methyl 2-(butan-2-ylamino)-5-methylsulfanylpentanoate
CID 103089363
N'-[(2R)-butan-2-yl]oxamide
CID 124605597
2-(butan-2-ylamino)-N',N'-dimethylbutanediamide
CID 66431267

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-4-[[(2R)-butan-2-yl]amino]-3-ethyl-2-methylhex-2-enoate?
The IUPAC name of ethyl (E)-4-[[(2R)-butan-2-yl]amino]-3-ethyl-2-methylhex-2-enoate (CID 142878427) is ethyl (E)-4-[[(2R)-butan-2-yl]amino]-3-ethyl-2-methylhex-2-enoate.
What is the SMILES notation for ethyl (E)-4-[[(2R)-butan-2-yl]amino]-3-ethyl-2-methylhex-2-enoate?
The canonical SMILES for ethyl (E)-4-[[(2R)-butan-2-yl]amino]-3-ethyl-2-methylhex-2-enoate is CCOC(=O)/C(C)=C(\CC)C(CC)N[C@H](C)CC.
What is the InChIKey of ethyl (E)-4-[[(2R)-butan-2-yl]amino]-3-ethyl-2-methylhex-2-enoate?
The InChIKey is QYLKUZADZBEBMQ-BKMIVLOKSA-N. The full InChI is InChI=1S/C15H29NO2/c1-7-11(5)16-14(9-3)13(8-2)12(6)15(17)18-10-4/h11,14,16H,7-10H2,1-6H3/b13-12+/t11-,14?/m1/s1.
What are the key properties of ethyl (E)-4-[[(2R)-butan-2-yl]amino]-3-ethyl-2-methylhex-2-enoate?
ethyl (E)-4-[[(2R)-butan-2-yl]amino]-3-ethyl-2-methylhex-2-enoate has a molecular weight of 255.40 g/mol, XLogP of 3.44, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-[[(2R)-butan-2-yl]amino]-3-ethyl-2-methylhex-2-enoate is sourced from PubChem (CID 142878427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).