methyl 3-[(carbamoylamino)methyl]-4-methylhex-2-enoate

C10H18N2O3 — CID 175270962

IUPACmethyl 3-[(carbamoylamino)methyl]-4-methylhex-2-enoate
SMILESCCC(C)C(=CC(=O)OC)CNC(N)=O
InChIInChI=1S/C10H18N2O3/c1-4-7(2)8(5-9(13)15-3)6-12-10(11)14/h5,7H,4,6H2,1-3H3,(H3,11,12,14)
InChIKeySQXRNWUNRWLWGT-UHFFFAOYSA-N
MW214.26 g/mol
LogP0.80
Rot. Bonds5

About methyl 3-[(carbamoylamino)methyl]-4-methylhex-2-enoate

methyl 3-[(carbamoylamino)methyl]-4-methylhex-2-enoate (PubChem CID 175270962) has the molecular formula C10H18N2O3 and a molecular weight of 214.26 g/mol. Its IUPAC name is methyl 3-[(carbamoylamino)methyl]-4-methylhex-2-enoate.

Molecular Properties

Compound Namemethyl 3-[(carbamoylamino)methyl]-4-methylhex-2-enoate
PubChem CID175270962
Molecular FormulaC10H18N2O3
Molecular Weight214.26 g/mol
Exact Mass214.13
IUPAC Namemethyl 3-[(carbamoylamino)methyl]-4-methylhex-2-enoate
SMILESCCC(C)C(=CC(=O)OC)CNC(N)=O
InChIInChI=1S/C10H18N2O3/c1-4-7(2)8(5-9(13)15-3)6-12-10(11)14/h5,7H,4,6H2,1-3H3,(H3,11,12,14)
InChIKeySQXRNWUNRWLWGT-UHFFFAOYSA-N
XLogP0.80
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.26
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl (Z)-3-methylpent-2-enoate
CID 12524083
ethane;methyl (2R)-2-methylbutanoate
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(3-methyl-2-oxobutyl)urea
CID 20600814
4-methyl-3-oxohexanamide
CID 91421150
dimethyl (E)-2-(ethylamino)but-2-enedioate
CID 20644419
methyl (Z)-3,4-diamino-4-oxobut-2-enoate
CID 15312014
2-methylbutylurea
CID 22179633
dimethyl 3,4-dipropylhexa-2,4-dienedioate
CID 606910
ethyl 2-(carbamoyl(15N)amino)acetate
CID 46781708
methyl 2-methylbutanoate;methyl 2-methylpropanoate
CID 175395072
2-(2-amino-2-oxoethylidene)-3-methylpentanoic acid
CID 54203182
2-(carbamoylamino)acetic acid
CID 87288569

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(carbamoylamino)methyl]-4-methylhex-2-enoate?
The IUPAC name of methyl 3-[(carbamoylamino)methyl]-4-methylhex-2-enoate (CID 175270962) is methyl 3-[(carbamoylamino)methyl]-4-methylhex-2-enoate.
What is the SMILES notation for methyl 3-[(carbamoylamino)methyl]-4-methylhex-2-enoate?
The canonical SMILES for methyl 3-[(carbamoylamino)methyl]-4-methylhex-2-enoate is CCC(C)C(=CC(=O)OC)CNC(N)=O.
What is the InChIKey of methyl 3-[(carbamoylamino)methyl]-4-methylhex-2-enoate?
The InChIKey is SQXRNWUNRWLWGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2O3/c1-4-7(2)8(5-9(13)15-3)6-12-10(11)14/h5,7H,4,6H2,1-3H3,(H3,11,12,14).
What are the key properties of methyl 3-[(carbamoylamino)methyl]-4-methylhex-2-enoate?
methyl 3-[(carbamoylamino)methyl]-4-methylhex-2-enoate has a molecular weight of 214.26 g/mol, XLogP of 0.80, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(carbamoylamino)methyl]-4-methylhex-2-enoate is sourced from PubChem (CID 175270962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).