methyl 2-[[(E)-4-chlorobut-2-enyl]amino]-3-methylbutanoate

C10H18ClNO2 — CID 81430677

IUPACmethyl 2-[[(E)-4-chlorobut-2-enyl]amino]-3-methylbutanoate
SMILESCOC(=O)C(NC/C=C/CCl)C(C)C
InChIInChI=1S/C10H18ClNO2/c1-8(2)9(10(13)14-3)12-7-5-4-6-11/h4-5,8-9,12H,6-7H2,1-3H3/b5-4+
InChIKeyJXSCRQMPXJRLTM-SNAWJCMRSA-N
MW219.71 g/mol
LogP1.57
Rot. Bonds6

About methyl 2-[[(E)-4-chlorobut-2-enyl]amino]-3-methylbutanoate

methyl 2-[[(E)-4-chlorobut-2-enyl]amino]-3-methylbutanoate (PubChem CID 81430677) has the molecular formula C10H18ClNO2 and a molecular weight of 219.71 g/mol. Its IUPAC name is methyl 2-[[(E)-4-chlorobut-2-enyl]amino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl 2-[[(E)-4-chlorobut-2-enyl]amino]-3-methylbutanoate
PubChem CID81430677
Molecular FormulaC10H18ClNO2
Molecular Weight219.71 g/mol
Exact Mass219.10
IUPAC Namemethyl 2-[[(E)-4-chlorobut-2-enyl]amino]-3-methylbutanoate
SMILESCOC(=O)C(NC/C=C/CCl)C(C)C
InChIInChI=1S/C10H18ClNO2/c1-8(2)9(10(13)14-3)12-7-5-4-6-11/h4-5,8-9,12H,6-7H2,1-3H3/b5-4+
InChIKeyJXSCRQMPXJRLTM-SNAWJCMRSA-N
XLogP1.57
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.71
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(E)-4-chlorobut-2-enyl]-2,3-dimethylbutanamide
CID 81430946
methyl 2-(2-bromoprop-2-enylamino)-3-methylbutanoate
CID 60873203
methyl 2-hydrazinyl-3-methylbutanoate
CID 55279143
methyl (2S)-2-(benzylamino)-3-methylbutanoate;hydrochloride
CID 56777091
methyl (2S)-2-[(1-hydroxy-2-methylpropyl)amino]-3-methylbutanoate
CID 165095500
methyl 2-[(3-hydroxy-3-methylbutyl)amino]-3-methylbutanoate
CID 79360906
methyl 2-(dodecylamino)-3-methylbutanoate
CID 63402058
methyl 2-[(2-hydroxy-2,3-dimethylbutyl)amino]-3-methylbutanoate
CID 114492798
methyl 2-[[(E)-4-chlorobut-2-enyl]amino]acetate
CID 81430665
methyl (2S)-2-[[6-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexanoyl]amino]-3-methylbutanoate
CID 177496792
methyl (2S)-2-[(3,4-dichlorophenyl)methylamino]-3-methylbutanoate
CID 43386394
methyl (2R)-3-methyl-2-(propan-2-ylamino)butanoate
CID 59435909

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(E)-4-chlorobut-2-enyl]amino]-3-methylbutanoate?
The IUPAC name of methyl 2-[[(E)-4-chlorobut-2-enyl]amino]-3-methylbutanoate (CID 81430677) is methyl 2-[[(E)-4-chlorobut-2-enyl]amino]-3-methylbutanoate.
What is the SMILES notation for methyl 2-[[(E)-4-chlorobut-2-enyl]amino]-3-methylbutanoate?
The canonical SMILES for methyl 2-[[(E)-4-chlorobut-2-enyl]amino]-3-methylbutanoate is COC(=O)C(NC/C=C/CCl)C(C)C.
What is the InChIKey of methyl 2-[[(E)-4-chlorobut-2-enyl]amino]-3-methylbutanoate?
The InChIKey is JXSCRQMPXJRLTM-SNAWJCMRSA-N. The full InChI is InChI=1S/C10H18ClNO2/c1-8(2)9(10(13)14-3)12-7-5-4-6-11/h4-5,8-9,12H,6-7H2,1-3H3/b5-4+.
What are the key properties of methyl 2-[[(E)-4-chlorobut-2-enyl]amino]-3-methylbutanoate?
methyl 2-[[(E)-4-chlorobut-2-enyl]amino]-3-methylbutanoate has a molecular weight of 219.71 g/mol, XLogP of 1.57, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(E)-4-chlorobut-2-enyl]amino]-3-methylbutanoate is sourced from PubChem (CID 81430677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).