3-[4-[[(1S,2S,4S,5S)-tricyclo[3.2.1.02,4]octane-3-carbonyl]amino]phenyl]propanoic acid

C18H21NO3 — CID 98870422

IUPAC3-[4-[[(1S,2S,4S,5S)-tricyclo[3.2.1.02,4]octane-3-carbonyl]amino]phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(NC(=O)C2[C@H]3[C@H]4CC[C@@H](C4)[C@H]23)cc1
InChIInChI=1S/C18H21NO3/c20-14(21)8-3-10-1-6-13(7-2-10)19-18(22)17-15-11-4-5-12(9-11)16(15)17/h1-2,6-7,11-12,15-17H,3-5,8-9H2,(H,19,22)(H,20,21)/t11-,12-,15-,16-/m0/s1
InChIKeyULKSJYKGQCKACW-APYUEPQZSA-N
MW299.37 g/mol
LogP2.93
Rot. Bonds5

About 3-[4-[[(1S,2S,4S,5S)-tricyclo[3.2.1.02,4]octane-3-carbonyl]amino]phenyl]propanoic acid

3-[4-[[(1S,2S,4S,5S)-tricyclo[3.2.1.02,4]octane-3-carbonyl]amino]phenyl]propanoic acid (PubChem CID 98870422) has the molecular formula C18H21NO3 and a molecular weight of 299.37 g/mol. Its IUPAC name is 3-[4-[[(1S,2S,4S,5S)-tricyclo[3.2.1.02,4]octane-3-carbonyl]amino]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[[(1S,2S,4S,5S)-tricyclo[3.2.1.02,4]octane-3-carbonyl]amino]phenyl]propanoic acid
PubChem CID98870422
Molecular FormulaC18H21NO3
Molecular Weight299.37 g/mol
Exact Mass299.15
IUPAC Name3-[4-[[(1S,2S,4S,5S)-tricyclo[3.2.1.02,4]octane-3-carbonyl]amino]phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(NC(=O)C2[C@H]3[C@H]4CC[C@@H](C4)[C@H]23)cc1
InChIInChI=1S/C18H21NO3/c20-14(21)8-3-10-1-6-13(7-2-10)19-18(22)17-15-11-4-5-12(9-11)16(15)17/h1-2,6-7,11-12,15-17H,3-5,8-9H2,(H,19,22)(H,20,21)/t11-,12-,15-,16-/m0/s1
InChIKeyULKSJYKGQCKACW-APYUEPQZSA-N
XLogP2.93
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 3-[4-[[(1S,2S,4S,5S)-tricyclo[3.2.1.02,4]octane-3-carbonyl]amino]phenyl]propanoic acid with MolForge

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Related Compounds

(1S,2R,4R,5S)-N-(4-chlorophenyl)tricyclo[3.2.1.02,4]octane-3-carboxamide
CID 98252305
(1R,2S,4S,5R)-N-(4-chlorophenyl)tricyclo[3.2.1.02,4]octane-3-carboxamide
CID 98136697
(1R,2S,4R,5R)-N-(4-methylphenyl)tricyclo[3.2.1.02,4]octane-3-carboxamide
CID 98126766
(1S,2R,4R,5S)-N-(4-methoxyphenyl)tricyclo[3.2.1.02,4]octane-3-carboxamide
CID 98237630
methyl 3-[4-[(3-aminobicyclo[2.2.1]heptane-2-carbonyl)amino]phenyl]propanoate
CID 119775677
3-[4-[(4,4-difluorocyclohexanecarbonyl)amino]phenyl]propanoic acid
CID 99819377
3-[4-(pyrrolidine-2-carbonylamino)phenyl]propanoic acid
CID 115339993
3-[4-(carboniodidoylamino)phenyl]propanoic acid
CID 145154280
3-[4-(oxane-2-carbonylamino)phenyl]propanoic acid
CID 115339436
S-[4-(tricyclo[3.2.1.02,4]octane-3-carbonylamino)phenyl] N,N-dimethylcarbamothioate
CID 102559631
N-[(4-hydroxyphenyl)methyl]tricyclo[3.2.1.02,4]octane-3-carboxamide
CID 103801537
3-[4-[(2-methylcyclopropyl)carbamoylamino]phenyl]propanoic acid
CID 115340883

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[(1S,2S,4S,5S)-tricyclo[3.2.1.02,4]octane-3-carbonyl]amino]phenyl]propanoic acid?
The IUPAC name of 3-[4-[[(1S,2S,4S,5S)-tricyclo[3.2.1.02,4]octane-3-carbonyl]amino]phenyl]propanoic acid (CID 98870422) is 3-[4-[[(1S,2S,4S,5S)-tricyclo[3.2.1.02,4]octane-3-carbonyl]amino]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[[(1S,2S,4S,5S)-tricyclo[3.2.1.02,4]octane-3-carbonyl]amino]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[[(1S,2S,4S,5S)-tricyclo[3.2.1.02,4]octane-3-carbonyl]amino]phenyl]propanoic acid is O=C(O)CCc1ccc(NC(=O)C2[C@H]3[C@H]4CC[C@@H](C4)[C@H]23)cc1.
What is the InChIKey of 3-[4-[[(1S,2S,4S,5S)-tricyclo[3.2.1.02,4]octane-3-carbonyl]amino]phenyl]propanoic acid?
The InChIKey is ULKSJYKGQCKACW-APYUEPQZSA-N. The full InChI is InChI=1S/C18H21NO3/c20-14(21)8-3-10-1-6-13(7-2-10)19-18(22)17-15-11-4-5-12(9-11)16(15)17/h1-2,6-7,11-12,15-17H,3-5,8-9H2,(H,19,22)(H,20,21)/t11-,12-,15-,16-/m0/s1.
What are the key properties of 3-[4-[[(1S,2S,4S,5S)-tricyclo[3.2.1.02,4]octane-3-carbonyl]amino]phenyl]propanoic acid?
3-[4-[[(1S,2S,4S,5S)-tricyclo[3.2.1.02,4]octane-3-carbonyl]amino]phenyl]propanoic acid has a molecular weight of 299.37 g/mol, XLogP of 2.93, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[(1S,2S,4S,5S)-tricyclo[3.2.1.02,4]octane-3-carbonyl]amino]phenyl]propanoic acid is sourced from PubChem (CID 98870422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).