[(E)-but-2-enyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C12H21NO4 — CID 14604755

IUPAC[(E)-but-2-enyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESC/C=C/COC(=O)CCNC(=O)OC(C)(C)C
InChIInChI=1S/C12H21NO4/c1-5-6-9-16-10(14)7-8-13-11(15)17-12(2,3)4/h5-6H,7-9H2,1-4H3,(H,13,15)/b6-5+
InChIKeyGRRJJBTXAMHIGX-AATRIKPKSA-N
MW243.30 g/mol
LogP2.02
Rot. Bonds5

About [(E)-but-2-enyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

[(E)-but-2-enyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 14604755) has the molecular formula C12H21NO4 and a molecular weight of 243.30 g/mol. Its IUPAC name is [(E)-but-2-enyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Name[(E)-but-2-enyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID14604755
Molecular FormulaC12H21NO4
Molecular Weight243.30 g/mol
Exact Mass243.15
IUPAC Name[(E)-but-2-enyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESC/C=C/COC(=O)CCNC(=O)OC(C)(C)C
InChIInChI=1S/C12H21NO4/c1-5-6-9-16-10(14)7-8-13-11(15)17-12(2,3)4/h5-6H,7-9H2,1-4H3,(H,13,15)/b6-5+
InChIKeyGRRJJBTXAMHIGX-AATRIKPKSA-N
XLogP2.02
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.30
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-Butenoic acid, 4-[(t-butoxycarbonyl)amino]-, ethyl ester
CID 5365139
tert-butyl N-(1-prop-2-enoxyethyl)carbamate
CID 130015147
beta-Alanine, N-allyloxycarbonyl-, allyl ester
CID 91691278
ethyl (Z)-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoate
CID 97103552
ethyl (E)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoate
CID 11507011
ethyl (Z)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoate
CID 11630118
But-3-en-2-yl 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 129986893
2-Butenoic acid, 4-[[(1,1-dimethylethoxy)carbonyl]amino]-, ethyl ester
CID 546386
ethyl (E)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoate
CID 11481925
ethyl (E)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoate
CID 11593932
Boc-L-beta-homoalanine allyl ester
CID 16216982
tert-butyl N-[3-(prop-2-en-1-yloxy)propyl]carbamate
CID 19960741

Frequently Asked Questions

What is the IUPAC name of [(E)-but-2-enyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of [(E)-but-2-enyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 14604755) is [(E)-but-2-enyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for [(E)-but-2-enyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for [(E)-but-2-enyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is C/C=C/COC(=O)CCNC(=O)OC(C)(C)C.
What is the InChIKey of [(E)-but-2-enyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is GRRJJBTXAMHIGX-AATRIKPKSA-N. The full InChI is InChI=1S/C12H21NO4/c1-5-6-9-16-10(14)7-8-13-11(15)17-12(2,3)4/h5-6H,7-9H2,1-4H3,(H,13,15)/b6-5+.
What are the key properties of [(E)-but-2-enyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
[(E)-but-2-enyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 243.30 g/mol, XLogP of 2.02, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-but-2-enyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 14604755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).