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

C11H18FNO4 — CID 102278748

IUPACmethyl (2S)-3-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate
SMILESC=CC(F)[C@@H](NC(=O)OC(C)(C)C)C(=O)OC
InChIInChI=1S/C11H18FNO4/c1-6-7(12)8(9(14)16-5)13-10(15)17-11(2,3)4/h6-8H,1H2,2-5H3,(H,13,15)/t7?,8-/m1/s1
InChIKeyIUAZAKQSXPZCAZ-BRFYHDHCSA-N
MW247.27 g/mol
LogP1.58
Rot. Bonds4

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

methyl (2S)-3-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate (PubChem CID 102278748) has the molecular formula C11H18FNO4 and a molecular weight of 247.27 g/mol. Its IUPAC name is methyl (2S)-3-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate.

Molecular Properties

Compound Namemethyl (2S)-3-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate
PubChem CID102278748
Molecular FormulaC11H18FNO4
Molecular Weight247.27 g/mol
Exact Mass247.12
IUPAC Namemethyl (2S)-3-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate
SMILESC=CC(F)[C@@H](NC(=O)OC(C)(C)C)C(=O)OC
InChIInChI=1S/C11H18FNO4/c1-6-7(12)8(9(14)16-5)13-10(15)17-11(2,3)4/h6-8H,1H2,2-5H3,(H,13,15)/t7?,8-/m1/s1
InChIKeyIUAZAKQSXPZCAZ-BRFYHDHCSA-N
XLogP1.58
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.27
LogP ≤ 51.58
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

methyl (2S,3R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate
CID 130664858
dimethyl (2S,3R)-2,3-bis[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 10474650
methyl (2R,3S)-3-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 130655477
methyl (2S,3R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-trimethylsilylpent-4-enoate
CID 101221457
methyl 3-fluoro-2,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 75152414
methyl (2R,3R)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 124652362
methyl 4,4,4-trifluoro-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 131841417
methyl (2R)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 87786553
tert-butyl N-[(2S,3S)-1-(dimethylamino)-3-methyl-1-oxopent-4-en-2-yl]carbamate
CID 10777488
tert-butyl N-(4,4-dimethylpent-1-en-3-yl)carbamate
CID 101062005
(2S)-4-methoxy-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid
CID 86699111
methyl (2S)-3-(difluoromethoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 86775505

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate?
The IUPAC name of methyl (2S)-3-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate (CID 102278748) is methyl (2S)-3-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate.
What is the SMILES notation for methyl (2S)-3-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate?
The canonical SMILES for methyl (2S)-3-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate is C=CC(F)[C@@H](NC(=O)OC(C)(C)C)C(=O)OC.
What is the InChIKey of methyl (2S)-3-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate?
The InChIKey is IUAZAKQSXPZCAZ-BRFYHDHCSA-N. The full InChI is InChI=1S/C11H18FNO4/c1-6-7(12)8(9(14)16-5)13-10(15)17-11(2,3)4/h6-8H,1H2,2-5H3,(H,13,15)/t7?,8-/m1/s1.
What are the key properties of methyl (2S)-3-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate?
methyl (2S)-3-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate has a molecular weight of 247.27 g/mol, XLogP of 1.58, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate is sourced from PubChem (CID 102278748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).