ethyl (5R)-3-imino-5-methylheptanoate

C10H19NO2 — CID 90715517

IUPACethyl (5R)-3-imino-5-methylheptanoate
SMILES[H]/N=C(/CC(=O)OCC)C[C@H](C)CC
InChIInChI=1S/C10H19NO2/c1-4-8(3)6-9(11)7-10(12)13-5-2/h8,11H,4-7H2,1-3H3/b11-9+/t8-/m1/s1
InChIKeyWDPCIVFDSQUKRN-ITCPUHJZSA-N
MW185.27 g/mol
LogP2.40
Rot. Bonds6

About ethyl (5R)-3-imino-5-methylheptanoate

ethyl (5R)-3-imino-5-methylheptanoate (PubChem CID 90715517) has the molecular formula C10H19NO2 and a molecular weight of 185.27 g/mol. Its IUPAC name is ethyl (5R)-3-imino-5-methylheptanoate.

Molecular Properties

Compound Nameethyl (5R)-3-imino-5-methylheptanoate
PubChem CID90715517
Molecular FormulaC10H19NO2
Molecular Weight185.27 g/mol
Exact Mass185.14
IUPAC Nameethyl (5R)-3-imino-5-methylheptanoate
SMILES[H]/N=C(/CC(=O)OCC)C[C@H](C)CC
InChIInChI=1S/C10H19NO2/c1-4-8(3)6-9(11)7-10(12)13-5-2/h8,11H,4-7H2,1-3H3/b11-9+/t8-/m1/s1
InChIKeyWDPCIVFDSQUKRN-ITCPUHJZSA-N
XLogP2.40
TPSA50.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.27
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (5R)-3-imino-5-methylheptanoate?
The IUPAC name of ethyl (5R)-3-imino-5-methylheptanoate (CID 90715517) is ethyl (5R)-3-imino-5-methylheptanoate.
What is the SMILES notation for ethyl (5R)-3-imino-5-methylheptanoate?
The canonical SMILES for ethyl (5R)-3-imino-5-methylheptanoate is [H]/N=C(/CC(=O)OCC)C[C@H](C)CC.
What is the InChIKey of ethyl (5R)-3-imino-5-methylheptanoate?
The InChIKey is WDPCIVFDSQUKRN-ITCPUHJZSA-N. The full InChI is InChI=1S/C10H19NO2/c1-4-8(3)6-9(11)7-10(12)13-5-2/h8,11H,4-7H2,1-3H3/b11-9+/t8-/m1/s1.
What are the key properties of ethyl (5R)-3-imino-5-methylheptanoate?
ethyl (5R)-3-imino-5-methylheptanoate has a molecular weight of 185.27 g/mol, XLogP of 2.40, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5R)-3-imino-5-methylheptanoate is sourced from PubChem (CID 90715517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).