methyl (4R)-2-methylidene-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate

C12H21NO4 — CID 167734537

IUPACmethyl (4R)-2-methylidene-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
SMILESC=C(C[C@@H](C)NC(=O)OC(C)(C)C)C(=O)OC
InChIInChI=1S/C12H21NO4/c1-8(10(14)16-6)7-9(2)13-11(15)17-12(3,4)5/h9H,1,7H2,2-6H3,(H,13,15)/t9-/m1/s1
InChIKeyUMXLUHHYMUXZLV-SECBINFHSA-N
MW243.30 g/mol
LogP2.02
Rot. Bonds4

About methyl (4R)-2-methylidene-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate

methyl (4R)-2-methylidene-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate (PubChem CID 167734537) has the molecular formula C12H21NO4 and a molecular weight of 243.30 g/mol. Its IUPAC name is methyl (4R)-2-methylidene-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate.

Molecular Properties

Compound Namemethyl (4R)-2-methylidene-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
PubChem CID167734537
Molecular FormulaC12H21NO4
Molecular Weight243.30 g/mol
Exact Mass243.15
IUPAC Namemethyl (4R)-2-methylidene-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
SMILESC=C(C[C@@H](C)NC(=O)OC(C)(C)C)C(=O)OC
InChIInChI=1S/C12H21NO4/c1-8(10(14)16-6)7-9(2)13-11(15)17-12(3,4)5/h9H,1,7H2,2-6H3,(H,13,15)/t9-/m1/s1
InChIKeyUMXLUHHYMUXZLV-SECBINFHSA-N
XLogP2.02
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

Methyl 4-{[(tert-butoxy)carbonyl]amino}cyclopent-1-ene-1-carboxylate
CID 70126405
Methyl 4-{[(tert-butoxy)carbonyl]amino}-2-methylidenebutanoate
CID 132264901
Ethyl 5-((tert-butoxycarbonyl)amino)-2-methylenepentanoate
CID 11402645
methyl (4R)-4-{[(tert-butoxy)carbonyl]amino}-5-methyl-2-methylidenehexanoate
CID 11011090
(4R)-4-{[(tert-butoxy)carbonyl]amino}-2-methylidenepentanoic acid
CID 167720265
(4S)-4-{[(tert-butoxy)carbonyl]amino}-2-methylidenepentanoicacid
CID 167725748
methyl (4S)-4-{[(tert-butoxy)carbonyl]amino}-5-methyl-2-methylidenehexanoate
CID 167742263
methyl (4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoate
CID 10966734
ethyl (3R)-4-methyl-2-methylidene-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 134940533
methyl (3S,4S)-3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentene-1-carboxylate
CID 146177844
methyl (3R,4S)-3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentene-1-carboxylate
CID 146177846
1-(tert-Butyl) 5-methyl (S)-2-((tert-butoxycarbonyl)amino)-4-methylenepentanedioate
CID 10544326

Frequently Asked Questions

What is the IUPAC name of methyl (4R)-2-methylidene-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?
The IUPAC name of methyl (4R)-2-methylidene-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate (CID 167734537) is methyl (4R)-2-methylidene-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate.
What is the SMILES notation for methyl (4R)-2-methylidene-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?
The canonical SMILES for methyl (4R)-2-methylidene-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate is C=C(C[C@@H](C)NC(=O)OC(C)(C)C)C(=O)OC.
What is the InChIKey of methyl (4R)-2-methylidene-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?
The InChIKey is UMXLUHHYMUXZLV-SECBINFHSA-N. The full InChI is InChI=1S/C12H21NO4/c1-8(10(14)16-6)7-9(2)13-11(15)17-12(3,4)5/h9H,1,7H2,2-6H3,(H,13,15)/t9-/m1/s1.
What are the key properties of methyl (4R)-2-methylidene-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?
methyl (4R)-2-methylidene-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate has a molecular weight of 243.30 g/mol, XLogP of 2.02, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R)-2-methylidene-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate is sourced from PubChem (CID 167734537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).