ethyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate

C12H21NO4 — CID 95898092

IUPACethyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate
SMILESC=C[C@H](CC(=O)OCC)NC(=O)OC(C)(C)C
InChIInChI=1S/C12H21NO4/c1-6-9(8-10(14)16-7-2)13-11(15)17-12(3,4)5/h6,9H,1,7-8H2,2-5H3,(H,13,15)/t9-/m1/s1
InChIKeyFABLKMAUEJPLRY-SECBINFHSA-N
MW243.30 g/mol
LogP2.02
Rot. Bonds5

About ethyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate

ethyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate (PubChem CID 95898092) has the molecular formula C12H21NO4 and a molecular weight of 243.30 g/mol. Its IUPAC name is ethyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate.

Molecular Properties

Compound Nameethyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate
PubChem CID95898092
Molecular FormulaC12H21NO4
Molecular Weight243.30 g/mol
Exact Mass243.15
IUPAC Nameethyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate
SMILESC=C[C@H](CC(=O)OCC)NC(=O)OC(C)(C)C
InChIInChI=1S/C12H21NO4/c1-6-9(8-10(14)16-7-2)13-11(15)17-12(3,4)5/h6,9H,1,7-8H2,2-5H3,(H,13,15)/t9-/m1/s1
InChIKeyFABLKMAUEJPLRY-SECBINFHSA-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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Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate?
The IUPAC name of ethyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate (CID 95898092) is ethyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate.
What is the SMILES notation for ethyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate?
The canonical SMILES for ethyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate is C=C[C@H](CC(=O)OCC)NC(=O)OC(C)(C)C.
What is the InChIKey of ethyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate?
The InChIKey is FABLKMAUEJPLRY-SECBINFHSA-N. The full InChI is InChI=1S/C12H21NO4/c1-6-9(8-10(14)16-7-2)13-11(15)17-12(3,4)5/h6,9H,1,7-8H2,2-5H3,(H,13,15)/t9-/m1/s1.
What are the key properties of ethyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate?
ethyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate 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 ethyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate is sourced from PubChem (CID 95898092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).