[(1E)-cycloocten-1-yl] (2S)-2-amino-3-(4-methoxyphenyl)propanoate

C18H25NO3 — CID 129147913

IUPAC[(1E)-cycloocten-1-yl] (2S)-2-amino-3-(4-methoxyphenyl)propanoate
SMILESCOc1ccc(C[C@H](N)C(=O)O/C2=C/CCCCCC2)cc1
InChIInChI=1S/C18H25NO3/c1-21-15-11-9-14(10-12-15)13-17(19)18(20)22-16-7-5-3-2-4-6-8-16/h7,9-12,17H,2-6,8,13,19H2,1H3/b16-7+/t17-/m0/s1
InChIKeyNMAYOPWJZXCCKT-BNSMALCHSA-N
MW303.40 g/mol
LogP3.35
Rot. Bonds5

About [(1E)-cycloocten-1-yl] (2S)-2-amino-3-(4-methoxyphenyl)propanoate

[(1E)-cycloocten-1-yl] (2S)-2-amino-3-(4-methoxyphenyl)propanoate (PubChem CID 129147913) has the molecular formula C18H25NO3 and a molecular weight of 303.40 g/mol. Its IUPAC name is [(1E)-cycloocten-1-yl] (2S)-2-amino-3-(4-methoxyphenyl)propanoate.

Molecular Properties

Compound Name[(1E)-cycloocten-1-yl] (2S)-2-amino-3-(4-methoxyphenyl)propanoate
PubChem CID129147913
Molecular FormulaC18H25NO3
Molecular Weight303.40 g/mol
Exact Mass303.18
IUPAC Name[(1E)-cycloocten-1-yl] (2S)-2-amino-3-(4-methoxyphenyl)propanoate
SMILESCOc1ccc(C[C@H](N)C(=O)O/C2=C/CCCCCC2)cc1
InChIInChI=1S/C18H25NO3/c1-21-15-11-9-14(10-12-15)13-17(19)18(20)22-16-7-5-3-2-4-6-8-16/h7,9-12,17H,2-6,8,13,19H2,1H3/b16-7+/t17-/m0/s1
InChIKeyNMAYOPWJZXCCKT-BNSMALCHSA-N
XLogP3.35
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.40
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(1E)-cycloocten-1-yl] (2S)-2-amino-3-(4-methoxyphenyl)propanoate with MolForge

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Related Compounds

methyl 2-amino-3-(4-methoxyphenyl)propanoate chloride
CID 162332781
(3R)-3-amino-4-(4-methoxyphenyl)butan-2-one;ethane
CID 143607280
(2S)-2-amino-3-(4-methoxyphenyl)propanoic acid;hydrochloride
CID 24802313
(2S)-2-amino-3-(4-methoxyphenyl)-1-pyrrolidin-1-ylpropan-1-one
CID 142904155
2-amino-3-[4-(4-methoxyphenyl)phenyl]propanoic acid
CID 23285642
(4-methoxyphenyl)methyl 2-amino-3-phenylpropanoate
CID 14760384
1-[2-(4-methoxyphenyl)-1-nitroethyl]cycloheptene
CID 10401179
methyl (2S)-2-amino-3-(6-methoxynaphthalen-2-yl)propanoate
CID 171238349
1-(cyclohexen-1-yl)-3-(4-methoxyphenyl)propan-1-one
CID 62078293
1-[(1E)-cycloocten-1-yl]-2-(4-methoxyphenyl)-N-methylethanamine
CID 106652629
2-(cyclohexen-1-yl)-1-(4-methoxyphenyl)ethanamine
CID 116661110
2-amino-N-[4-[(cyclohexylamino)methyl]phenyl]-3-(4-methoxyphenyl)propanamide
CID 69229388

Frequently Asked Questions

What is the IUPAC name of [(1E)-cycloocten-1-yl] (2S)-2-amino-3-(4-methoxyphenyl)propanoate?
The IUPAC name of [(1E)-cycloocten-1-yl] (2S)-2-amino-3-(4-methoxyphenyl)propanoate (CID 129147913) is [(1E)-cycloocten-1-yl] (2S)-2-amino-3-(4-methoxyphenyl)propanoate.
What is the SMILES notation for [(1E)-cycloocten-1-yl] (2S)-2-amino-3-(4-methoxyphenyl)propanoate?
The canonical SMILES for [(1E)-cycloocten-1-yl] (2S)-2-amino-3-(4-methoxyphenyl)propanoate is COc1ccc(C[C@H](N)C(=O)O/C2=C/CCCCCC2)cc1.
What is the InChIKey of [(1E)-cycloocten-1-yl] (2S)-2-amino-3-(4-methoxyphenyl)propanoate?
The InChIKey is NMAYOPWJZXCCKT-BNSMALCHSA-N. The full InChI is InChI=1S/C18H25NO3/c1-21-15-11-9-14(10-12-15)13-17(19)18(20)22-16-7-5-3-2-4-6-8-16/h7,9-12,17H,2-6,8,13,19H2,1H3/b16-7+/t17-/m0/s1.
What are the key properties of [(1E)-cycloocten-1-yl] (2S)-2-amino-3-(4-methoxyphenyl)propanoate?
[(1E)-cycloocten-1-yl] (2S)-2-amino-3-(4-methoxyphenyl)propanoate has a molecular weight of 303.40 g/mol, XLogP of 3.35, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1E)-cycloocten-1-yl] (2S)-2-amino-3-(4-methoxyphenyl)propanoate is sourced from PubChem (CID 129147913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).