ethyl (2R,4S)-2-acetamido-4-(4-fluorophenyl)hex-5-ynoate

C16H18FNO3 — CID 165387165

IUPACethyl (2R,4S)-2-acetamido-4-(4-fluorophenyl)hex-5-ynoate
SMILESC#C[C@H](C[C@@H](NC(C)=O)C(=O)OCC)c1ccc(F)cc1
InChIInChI=1S/C16H18FNO3/c1-4-12(13-6-8-14(17)9-7-13)10-15(18-11(3)19)16(20)21-5-2/h1,6-9,12,15H,5,10H2,2-3H3,(H,18,19)/t12-,15-/m1/s1
InChIKeyFKBRKSOMRXHFBV-IUODEOHRSA-N
MW291.32 g/mol
LogP2.00
Rot. Bonds6

About ethyl (2R,4S)-2-acetamido-4-(4-fluorophenyl)hex-5-ynoate

ethyl (2R,4S)-2-acetamido-4-(4-fluorophenyl)hex-5-ynoate (PubChem CID 165387165) has the molecular formula C16H18FNO3 and a molecular weight of 291.32 g/mol. Its IUPAC name is ethyl (2R,4S)-2-acetamido-4-(4-fluorophenyl)hex-5-ynoate.

Molecular Properties

Compound Nameethyl (2R,4S)-2-acetamido-4-(4-fluorophenyl)hex-5-ynoate
PubChem CID165387165
Molecular FormulaC16H18FNO3
Molecular Weight291.32 g/mol
Exact Mass291.13
IUPAC Nameethyl (2R,4S)-2-acetamido-4-(4-fluorophenyl)hex-5-ynoate
SMILESC#C[C@H](C[C@@H](NC(C)=O)C(=O)OCC)c1ccc(F)cc1
InChIInChI=1S/C16H18FNO3/c1-4-12(13-6-8-14(17)9-7-13)10-15(18-11(3)19)16(20)21-5-2/h1,6-9,12,15H,5,10H2,2-3H3,(H,18,19)/t12-,15-/m1/s1
InChIKeyFKBRKSOMRXHFBV-IUODEOHRSA-N
XLogP2.00
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.32
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S,4R)-2-amino-4-(4-fluorophenyl)hex-5-ynoic acid
CID 165387166
ethyl 2-acetamido-3-hydroxypropanoate
CID 14420231
ethyl 2-acetamido-3-[4-[2-[4-(2-acetamido-3-ethoxy-3-oxopropyl)phenyl]ethyl]phenyl]propanoate
CID 101157552
ethyl 2-(4-fluoroanilino)-3-hydroxypropanoate
CID 104711228
ethyl 2-acetyl-3-(4-fluorophenyl)butanoate
CID 18370888
ethyl (3R)-3-(4-fluorophenyl)-3-(hydroxyamino)propanoate
CID 125473012
ethyl (3S)-3-(4-fluorophenyl)-3-(hydroxyamino)propanoate
CID 125473011
N-[(1R)-3,3-difluoro-1-(4-fluorophenyl)propyl]acetamide
CID 139050394
ethyl (2R,3R)-4,4,4-trifluoro-2-(4-fluorophenyl)-3-methylbutanoate
CID 118102410
diethyl 2-[(R)-cyano-(4-fluorophenyl)methyl]propanedioate
CID 134942824
ethyl 3,3-bis(4-fluorophenyl)propanoate
CID 23522917
ethyl (2S,3S)-3-benzamido-3-(4-fluorophenyl)-2-hydroxypropanoate
CID 163362371

Frequently Asked Questions

What is the IUPAC name of ethyl (2R,4S)-2-acetamido-4-(4-fluorophenyl)hex-5-ynoate?
The IUPAC name of ethyl (2R,4S)-2-acetamido-4-(4-fluorophenyl)hex-5-ynoate (CID 165387165) is ethyl (2R,4S)-2-acetamido-4-(4-fluorophenyl)hex-5-ynoate.
What is the SMILES notation for ethyl (2R,4S)-2-acetamido-4-(4-fluorophenyl)hex-5-ynoate?
The canonical SMILES for ethyl (2R,4S)-2-acetamido-4-(4-fluorophenyl)hex-5-ynoate is C#C[C@H](C[C@@H](NC(C)=O)C(=O)OCC)c1ccc(F)cc1.
What is the InChIKey of ethyl (2R,4S)-2-acetamido-4-(4-fluorophenyl)hex-5-ynoate?
The InChIKey is FKBRKSOMRXHFBV-IUODEOHRSA-N. The full InChI is InChI=1S/C16H18FNO3/c1-4-12(13-6-8-14(17)9-7-13)10-15(18-11(3)19)16(20)21-5-2/h1,6-9,12,15H,5,10H2,2-3H3,(H,18,19)/t12-,15-/m1/s1.
What are the key properties of ethyl (2R,4S)-2-acetamido-4-(4-fluorophenyl)hex-5-ynoate?
ethyl (2R,4S)-2-acetamido-4-(4-fluorophenyl)hex-5-ynoate has a molecular weight of 291.32 g/mol, XLogP of 2.00, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,4S)-2-acetamido-4-(4-fluorophenyl)hex-5-ynoate is sourced from PubChem (CID 165387165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).