ethyl (3S)-3-(4-aminophenyl)hex-4-ynoate

C14H17NO2 — CID 129379357

IUPACethyl (3S)-3-(4-aminophenyl)hex-4-ynoate
SMILESCC#C[C@@H](CC(=O)OCC)c1ccc(N)cc1
InChIInChI=1S/C14H17NO2/c1-3-5-12(10-14(16)17-4-2)11-6-8-13(15)9-7-11/h6-9,12H,4,10,15H2,1-2H3/t12-/m0/s1
InChIKeyMPNRAVIUGBXBMT-LBPRGKRZSA-N
MW231.29 g/mol
LogP2.33
Rot. Bonds4

About ethyl (3S)-3-(4-aminophenyl)hex-4-ynoate

ethyl (3S)-3-(4-aminophenyl)hex-4-ynoate (PubChem CID 129379357) has the molecular formula C14H17NO2 and a molecular weight of 231.29 g/mol. Its IUPAC name is ethyl (3S)-3-(4-aminophenyl)hex-4-ynoate.

Molecular Properties

Compound Nameethyl (3S)-3-(4-aminophenyl)hex-4-ynoate
PubChem CID129379357
Molecular FormulaC14H17NO2
Molecular Weight231.29 g/mol
Exact Mass231.13
IUPAC Nameethyl (3S)-3-(4-aminophenyl)hex-4-ynoate
SMILESCC#C[C@@H](CC(=O)OCC)c1ccc(N)cc1
InChIInChI=1S/C14H17NO2/c1-3-5-12(10-14(16)17-4-2)11-6-8-13(15)9-7-11/h6-9,12H,4,10,15H2,1-2H3/t12-/m0/s1
InChIKeyMPNRAVIUGBXBMT-LBPRGKRZSA-N
XLogP2.33
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.29
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl (3S)-3-[4-[[4-[(1S)-1-hydroxyethyl]phenyl]methoxy]phenyl]hex-4-ynoate
CID 140699239
ethyl 3-amino-3-(4-aminophenyl)propanoate
CID 90765917
ethyl 3-(4-chlorophenyl)-3-cyanopropanoate
CID 13074184
ethyl 3-(4-aminophenyl)-3-(2,5-dimethylpyrrol-1-yl)propanoate
CID 3822568
ethyl (3R)-3-(4-aminophenyl)-3-(2,5-dimethylpyrrol-1-yl)propanoate
CID 7084943
methyl 3-(4-hydroxyphenyl)hex-4-ynoate;prop-1-ene
CID 143426969
(3S)-3-(4-hydroxyphenyl)hex-4-ynoyl chloride
CID 131986251
(3S)-3-(4-hydroxyphenyl)hex-4-ynoic acid
CID 59855121
ethyl 3-cyano-3-[4-(dimethylamino)phenyl]propanoate
CID 112508604
ethyl (2S)-2-(4-aminophenyl)-2-bromoacetate
CID 97296459
ethyl (3S)-3-[4-[(6-bromo-[1,2,4]triazolo[1,5-a]pyridin-8-yl)methoxy]phenyl]hex-4-ynoate
CID 118225170
ethyl 3-[4-[[6-(4-propan-2-ylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-8-yl]methoxy]phenyl]hex-4-ynoate
CID 118225179

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-(4-aminophenyl)hex-4-ynoate?
The IUPAC name of ethyl (3S)-3-(4-aminophenyl)hex-4-ynoate (CID 129379357) is ethyl (3S)-3-(4-aminophenyl)hex-4-ynoate.
What is the SMILES notation for ethyl (3S)-3-(4-aminophenyl)hex-4-ynoate?
The canonical SMILES for ethyl (3S)-3-(4-aminophenyl)hex-4-ynoate is CC#C[C@@H](CC(=O)OCC)c1ccc(N)cc1.
What is the InChIKey of ethyl (3S)-3-(4-aminophenyl)hex-4-ynoate?
The InChIKey is MPNRAVIUGBXBMT-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H17NO2/c1-3-5-12(10-14(16)17-4-2)11-6-8-13(15)9-7-11/h6-9,12H,4,10,15H2,1-2H3/t12-/m0/s1.
What are the key properties of ethyl (3S)-3-(4-aminophenyl)hex-4-ynoate?
ethyl (3S)-3-(4-aminophenyl)hex-4-ynoate has a molecular weight of 231.29 g/mol, XLogP of 2.33, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-(4-aminophenyl)hex-4-ynoate is sourced from PubChem (CID 129379357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).