methyl (Z,2R)-2-(benzylamino)-5-methylhex-3-enoate

C15H21NO2 — CID 11021223

IUPACmethyl (Z,2R)-2-(benzylamino)-5-methylhex-3-enoate
SMILESCOC(=O)[C@@H](/C=C\C(C)C)NCc1ccccc1
InChIInChI=1S/C15H21NO2/c1-12(2)9-10-14(15(17)18-3)16-11-13-7-5-4-6-8-13/h4-10,12,14,16H,11H2,1-3H3/b10-9-/t14-/m1/s1
InChIKeyIFLRWOPFLZPKBV-CFYYFVFUSA-N
MW247.34 g/mol
LogP2.53
Rot. Bonds6

About methyl (Z,2R)-2-(benzylamino)-5-methylhex-3-enoate

methyl (Z,2R)-2-(benzylamino)-5-methylhex-3-enoate (PubChem CID 11021223) has the molecular formula C15H21NO2 and a molecular weight of 247.34 g/mol. Its IUPAC name is methyl (Z,2R)-2-(benzylamino)-5-methylhex-3-enoate.

Molecular Properties

Compound Namemethyl (Z,2R)-2-(benzylamino)-5-methylhex-3-enoate
PubChem CID11021223
Molecular FormulaC15H21NO2
Molecular Weight247.34 g/mol
Exact Mass247.16
IUPAC Namemethyl (Z,2R)-2-(benzylamino)-5-methylhex-3-enoate
SMILESCOC(=O)[C@@H](/C=C\C(C)C)NCc1ccccc1
InChIInChI=1S/C15H21NO2/c1-12(2)9-10-14(15(17)18-3)16-11-13-7-5-4-6-8-13/h4-10,12,14,16H,11H2,1-3H3/b10-9-/t14-/m1/s1
InChIKeyIFLRWOPFLZPKBV-CFYYFVFUSA-N
XLogP2.53
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethane;methyl 2-(benzylamino)propanoate
CID 91349755
dimethyl 2-(benzylamino)propanedioate
CID 562185
methyl (2S)-2-(benzylamino)-3-methylbutanoate;hydrochloride
CID 56777091
methyl (2S)-2-(benzylamino)-3-methylpentanoate
CID 71027070
methyl (2R)-2-(benzylamino)-3-sulfanylpropanoate
CID 21155893
methyl 3-(benzylamino)butanoate
CID 13416927
methyl 2-(benzylamino)-2-phenylacetate;hydrochloride
CID 12677532
methyl (E)-2-benzyl-6-methylhept-4-enoate
CID 10467112
methyl (2R)-2-[(S)-(benzylamino)-phenylmethyl]-3-methylbutanoate
CID 102070939
(4S)-4-(benzylamino)pent-2-enoic acid
CID 70864574
benzyl (2S)-2-(benzylamino)propanoate
CID 15488196
methyl (2S)-3-(benzylamino)-2-methylpropanoate
CID 7020995

Frequently Asked Questions

What is the IUPAC name of methyl (Z,2R)-2-(benzylamino)-5-methylhex-3-enoate?
The IUPAC name of methyl (Z,2R)-2-(benzylamino)-5-methylhex-3-enoate (CID 11021223) is methyl (Z,2R)-2-(benzylamino)-5-methylhex-3-enoate.
What is the SMILES notation for methyl (Z,2R)-2-(benzylamino)-5-methylhex-3-enoate?
The canonical SMILES for methyl (Z,2R)-2-(benzylamino)-5-methylhex-3-enoate is COC(=O)[C@@H](/C=C\C(C)C)NCc1ccccc1.
What is the InChIKey of methyl (Z,2R)-2-(benzylamino)-5-methylhex-3-enoate?
The InChIKey is IFLRWOPFLZPKBV-CFYYFVFUSA-N. The full InChI is InChI=1S/C15H21NO2/c1-12(2)9-10-14(15(17)18-3)16-11-13-7-5-4-6-8-13/h4-10,12,14,16H,11H2,1-3H3/b10-9-/t14-/m1/s1.
What are the key properties of methyl (Z,2R)-2-(benzylamino)-5-methylhex-3-enoate?
methyl (Z,2R)-2-(benzylamino)-5-methylhex-3-enoate has a molecular weight of 247.34 g/mol, XLogP of 2.53, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z,2R)-2-(benzylamino)-5-methylhex-3-enoate is sourced from PubChem (CID 11021223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).