2-(3-fluoropropyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enedioic acid

C14H22FNO6 — CID 123827269

IUPAC2-(3-fluoropropyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enedioic acid
SMILESCC(C)(C)OC(=O)NC(CC=C(CCCF)C(=O)O)C(=O)O
InChIInChI=1S/C14H22FNO6/c1-14(2,3)22-13(21)16-10(12(19)20)7-6-9(11(17)18)5-4-8-15/h6,10H,4-5,7-8H2,1-3H3,(H,16,21)(H,17,18)(H,19,20)
InChIKeyQDNASCKEYRXYOD-UHFFFAOYSA-N
MW319.33 g/mol
LogP2.12
Rot. Bonds8

About 2-(3-fluoropropyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enedioic acid

2-(3-fluoropropyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enedioic acid (PubChem CID 123827269) has the molecular formula C14H22FNO6 and a molecular weight of 319.33 g/mol. Its IUPAC name is 2-(3-fluoropropyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enedioic acid.

Molecular Properties

Compound Name2-(3-fluoropropyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enedioic acid
PubChem CID123827269
Molecular FormulaC14H22FNO6
Molecular Weight319.33 g/mol
Exact Mass319.14
IUPAC Name2-(3-fluoropropyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enedioic acid
SMILESCC(C)(C)OC(=O)NC(CC=C(CCCF)C(=O)O)C(=O)O
InChIInChI=1S/C14H22FNO6/c1-14(2,3)22-13(21)16-10(12(19)20)7-6-9(11(17)18)5-4-8-15/h6,10H,4-5,7-8H2,1-3H3,(H,16,21)(H,17,18)(H,19,20)
InChIKeyQDNASCKEYRXYOD-UHFFFAOYSA-N
XLogP2.12
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.33
LogP ≤ 52.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

5,5-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoic acid
CID 90035082
6-O-tert-butyl 1-O-ethyl (E,5S)-2-(3-fluoropropyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enedioate
CID 86678427
(2S,4S)-2-(3-fluoropropyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioic acid
CID 87349721
(2R)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 7020984
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 2755934
(2S)-4,4-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 54117720
(2S,4S)-5,5,5-trifluoro-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 25417945
methyl 5-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 53419542
tert-butyl (2S)-6-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 170738223
(2R)-4,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 7021114
3-carbamoyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 155145120
(2S)-5-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 10728329

Frequently Asked Questions

What is the IUPAC name of 2-(3-fluoropropyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enedioic acid?
The IUPAC name of 2-(3-fluoropropyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enedioic acid (CID 123827269) is 2-(3-fluoropropyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enedioic acid.
What is the SMILES notation for 2-(3-fluoropropyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enedioic acid?
The canonical SMILES for 2-(3-fluoropropyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enedioic acid is CC(C)(C)OC(=O)NC(CC=C(CCCF)C(=O)O)C(=O)O.
What is the InChIKey of 2-(3-fluoropropyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enedioic acid?
The InChIKey is QDNASCKEYRXYOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22FNO6/c1-14(2,3)22-13(21)16-10(12(19)20)7-6-9(11(17)18)5-4-8-15/h6,10H,4-5,7-8H2,1-3H3,(H,16,21)(H,17,18)(H,19,20).
What are the key properties of 2-(3-fluoropropyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enedioic acid?
2-(3-fluoropropyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enedioic acid has a molecular weight of 319.33 g/mol, XLogP of 2.12, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluoropropyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enedioic acid is sourced from PubChem (CID 123827269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).