propan-2-yl 3-amino-4-fluorohept-2-enoate

C10H18FNO2 — CID 139829362

IUPACpropan-2-yl 3-amino-4-fluorohept-2-enoate
SMILESCCCC(F)C(N)=CC(=O)OC(C)C
InChIInChI=1S/C10H18FNO2/c1-4-5-8(11)9(12)6-10(13)14-7(2)3/h6-8H,4-5,12H2,1-3H3
InChIKeyWGYVFYUJZGSPHN-UHFFFAOYSA-N
MW203.26 g/mol
LogP1.92
Rot. Bonds5

About propan-2-yl 3-amino-4-fluorohept-2-enoate

propan-2-yl 3-amino-4-fluorohept-2-enoate (PubChem CID 139829362) has the molecular formula C10H18FNO2 and a molecular weight of 203.26 g/mol. Its IUPAC name is propan-2-yl 3-amino-4-fluorohept-2-enoate.

Molecular Properties

Compound Namepropan-2-yl 3-amino-4-fluorohept-2-enoate
PubChem CID139829362
Molecular FormulaC10H18FNO2
Molecular Weight203.26 g/mol
Exact Mass203.13
IUPAC Namepropan-2-yl 3-amino-4-fluorohept-2-enoate
SMILESCCCC(F)C(N)=CC(=O)OC(C)C
InChIInChI=1S/C10H18FNO2/c1-4-5-8(11)9(12)6-10(13)14-7(2)3/h6-8H,4-5,12H2,1-3H3
InChIKeyWGYVFYUJZGSPHN-UHFFFAOYSA-N
XLogP1.92
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.26
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

propan-2-yl 3-amino-4-fluorohex-2-enoate
CID 139829368
propan-2-yl 3,3-difluoroprop-2-enoate
CID 14616838
butane;dipropan-2-yl (E)-but-2-enedioate
CID 90185025
propan-2-yl 3-methylhept-2-enoate
CID 123660436
propan-2-yl 2-(4-fluoropentylsulfanyl)pentanoate
CID 87341735
ethyl (E)-3-amino-4-methylpent-2-enoate
CID 11579171
propan-2-yl prop-2-enoate;propyl prop-2-enoate
CID 19001097
[(2R)-pentan-2-yl] (Z)-4-(carbamoylamino)-4-oxobut-2-enoate
CID 98475365
1-O-pentyl 4-O-propan-2-yl (E)-but-2-enedioate
CID 91709963
dipropan-2-yl (Z)-2-iodobut-2-enedioate
CID 87641427
methyl 3-amino-4,4-difluorobut-2-enoate
CID 130897688
1-O-decyl 4-O-propan-2-yl but-2-enedioate
CID 173393743

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-amino-4-fluorohept-2-enoate?
The IUPAC name of propan-2-yl 3-amino-4-fluorohept-2-enoate (CID 139829362) is propan-2-yl 3-amino-4-fluorohept-2-enoate.
What is the SMILES notation for propan-2-yl 3-amino-4-fluorohept-2-enoate?
The canonical SMILES for propan-2-yl 3-amino-4-fluorohept-2-enoate is CCCC(F)C(N)=CC(=O)OC(C)C.
What is the InChIKey of propan-2-yl 3-amino-4-fluorohept-2-enoate?
The InChIKey is WGYVFYUJZGSPHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18FNO2/c1-4-5-8(11)9(12)6-10(13)14-7(2)3/h6-8H,4-5,12H2,1-3H3.
What are the key properties of propan-2-yl 3-amino-4-fluorohept-2-enoate?
propan-2-yl 3-amino-4-fluorohept-2-enoate has a molecular weight of 203.26 g/mol, XLogP of 1.92, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-amino-4-fluorohept-2-enoate is sourced from PubChem (CID 139829362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).