methyl (2R)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pent-4-enoate

C12H21NO4 — CID 100957165

IUPACmethyl (2R)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pent-4-enoate
SMILESC=CC[C@H](CNC(=O)OC(C)(C)C)C(=O)OC
InChIInChI=1S/C12H21NO4/c1-6-7-9(10(14)16-5)8-13-11(15)17-12(2,3)4/h6,9H,1,7-8H2,2-5H3,(H,13,15)/t9-/m1/s1
InChIKeyHNTGSXPMIPBORK-SECBINFHSA-N
MW243.30 g/mol
LogP1.88
Rot. Bonds5

About methyl (2R)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pent-4-enoate

methyl (2R)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pent-4-enoate (PubChem CID 100957165) has the molecular formula C12H21NO4 and a molecular weight of 243.30 g/mol. Its IUPAC name is methyl (2R)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pent-4-enoate.

Molecular Properties

Compound Namemethyl (2R)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pent-4-enoate
PubChem CID100957165
Molecular FormulaC12H21NO4
Molecular Weight243.30 g/mol
Exact Mass243.15
IUPAC Namemethyl (2R)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pent-4-enoate
SMILESC=CC[C@H](CNC(=O)OC(C)(C)C)C(=O)OC
InChIInChI=1S/C12H21NO4/c1-6-7-9(10(14)16-5)8-13-11(15)17-12(2,3)4/h6,9H,1,7-8H2,2-5H3,(H,13,15)/t9-/m1/s1
InChIKeyHNTGSXPMIPBORK-SECBINFHSA-N
XLogP1.88
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 ≤ 51.88
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

dimethyl (4S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-prop-2-enylpentanedioate
CID 88989959
methyl 4-amino-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-oxobutanoate
CID 123805499
tert-butyl N-[2-(pent-4-en-2-ylamino)propyl]carbamate
CID 103390957
methyl 2-iodo-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 103493270
1-O-methyl 5-O-(2-trimethylsilylethyl) (2S,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-prop-2-enylpentanedioate
CID 10982278
methyl (2R)-2-benzyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 10565656
methyl 2-bromo-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 75525942
methyl (2R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoyl]amino]propanoate
CID 10447526
methyl 2,3-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 170380400
methyl (2S,3R)-2,3-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 130935701
methyl 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-phenylbutanoate
CID 156758863
lithium 3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]propanoate
CID 156723013

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pent-4-enoate?
The IUPAC name of methyl (2R)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pent-4-enoate (CID 100957165) is methyl (2R)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pent-4-enoate.
What is the SMILES notation for methyl (2R)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pent-4-enoate?
The canonical SMILES for methyl (2R)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pent-4-enoate is C=CC[C@H](CNC(=O)OC(C)(C)C)C(=O)OC.
What is the InChIKey of methyl (2R)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pent-4-enoate?
The InChIKey is HNTGSXPMIPBORK-SECBINFHSA-N. The full InChI is InChI=1S/C12H21NO4/c1-6-7-9(10(14)16-5)8-13-11(15)17-12(2,3)4/h6,9H,1,7-8H2,2-5H3,(H,13,15)/t9-/m1/s1.
What are the key properties of methyl (2R)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pent-4-enoate?
methyl (2R)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pent-4-enoate has a molecular weight of 243.30 g/mol, XLogP of 1.88, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pent-4-enoate is sourced from PubChem (CID 100957165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).