ethyl (E,4S)-4-(methoxycarbonylamino)-6-methylhept-2-enoate

C12H21NO4 — CID 10977656

IUPACethyl (E,4S)-4-(methoxycarbonylamino)-6-methylhept-2-enoate
SMILESCCOC(=O)/C=C/[C@H](CC(C)C)NC(=O)OC
InChIInChI=1S/C12H21NO4/c1-5-17-11(14)7-6-10(8-9(2)3)13-12(15)16-4/h6-7,9-10H,5,8H2,1-4H3,(H,13,15)/b7-6+/t10-/m1/s1
InChIKeyZIMMQKPTWKIBOR-VQCYPWCPSA-N
MW243.30 g/mol
LogP1.88
Rot. Bonds6

About ethyl (E,4S)-4-(methoxycarbonylamino)-6-methylhept-2-enoate

ethyl (E,4S)-4-(methoxycarbonylamino)-6-methylhept-2-enoate (PubChem CID 10977656) has the molecular formula C12H21NO4 and a molecular weight of 243.30 g/mol. Its IUPAC name is ethyl (E,4S)-4-(methoxycarbonylamino)-6-methylhept-2-enoate.

Molecular Properties

Compound Nameethyl (E,4S)-4-(methoxycarbonylamino)-6-methylhept-2-enoate
PubChem CID10977656
Molecular FormulaC12H21NO4
Molecular Weight243.30 g/mol
Exact Mass243.15
IUPAC Nameethyl (E,4S)-4-(methoxycarbonylamino)-6-methylhept-2-enoate
SMILESCCOC(=O)/C=C/[C@H](CC(C)C)NC(=O)OC
InChIInChI=1S/C12H21NO4/c1-5-17-11(14)7-6-10(8-9(2)3)13-12(15)16-4/h6-7,9-10H,5,8H2,1-4H3,(H,13,15)/b7-6+/t10-/m1/s1
InChIKeyZIMMQKPTWKIBOR-VQCYPWCPSA-N
XLogP1.88
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.30
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (E,4S)-4-(methoxycarbonylamino)-6-methylhept-2-enoate?
The IUPAC name of ethyl (E,4S)-4-(methoxycarbonylamino)-6-methylhept-2-enoate (CID 10977656) is ethyl (E,4S)-4-(methoxycarbonylamino)-6-methylhept-2-enoate.
What is the SMILES notation for ethyl (E,4S)-4-(methoxycarbonylamino)-6-methylhept-2-enoate?
The canonical SMILES for ethyl (E,4S)-4-(methoxycarbonylamino)-6-methylhept-2-enoate is CCOC(=O)/C=C/[C@H](CC(C)C)NC(=O)OC.
What is the InChIKey of ethyl (E,4S)-4-(methoxycarbonylamino)-6-methylhept-2-enoate?
The InChIKey is ZIMMQKPTWKIBOR-VQCYPWCPSA-N. The full InChI is InChI=1S/C12H21NO4/c1-5-17-11(14)7-6-10(8-9(2)3)13-12(15)16-4/h6-7,9-10H,5,8H2,1-4H3,(H,13,15)/b7-6+/t10-/m1/s1.
What are the key properties of ethyl (E,4S)-4-(methoxycarbonylamino)-6-methylhept-2-enoate?
ethyl (E,4S)-4-(methoxycarbonylamino)-6-methylhept-2-enoate has a molecular weight of 243.30 g/mol, XLogP of 1.88, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,4S)-4-(methoxycarbonylamino)-6-methylhept-2-enoate is sourced from PubChem (CID 10977656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).