(2S)-2-[(3-oxospiro[3.5]nonan-1-ylidene)amino]-3-phenylpropanoic acid

C18H21NO3 — CID 91352634

IUPAC(2S)-2-[(3-oxospiro[3.5]nonan-1-ylidene)amino]-3-phenylpropanoic acid
SMILESO=C(O)[C@H](Cc1ccccc1)/N=C1\CC(=O)C12CCCCC2
InChIInChI=1S/C18H21NO3/c20-16-12-15(18(16)9-5-2-6-10-18)19-14(17(21)22)11-13-7-3-1-4-8-13/h1,3-4,7-8,14H,2,5-6,9-12H2,(H,21,22)/b19-15+/t14-/m0/s1
InChIKeyMCDMZQDPJIRBML-PTJLRZKYSA-N
MW299.37 g/mol
LogP3.05
Rot. Bonds4

About (2S)-2-[(3-oxospiro[3.5]nonan-1-ylidene)amino]-3-phenylpropanoic acid

(2S)-2-[(3-oxospiro[3.5]nonan-1-ylidene)amino]-3-phenylpropanoic acid (PubChem CID 91352634) has the molecular formula C18H21NO3 and a molecular weight of 299.37 g/mol. Its IUPAC name is (2S)-2-[(3-oxospiro[3.5]nonan-1-ylidene)amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[(3-oxospiro[3.5]nonan-1-ylidene)amino]-3-phenylpropanoic acid
PubChem CID91352634
Molecular FormulaC18H21NO3
Molecular Weight299.37 g/mol
Exact Mass299.15
IUPAC Name(2S)-2-[(3-oxospiro[3.5]nonan-1-ylidene)amino]-3-phenylpropanoic acid
SMILESO=C(O)[C@H](Cc1ccccc1)/N=C1\CC(=O)C12CCCCC2
InChIInChI=1S/C18H21NO3/c20-16-12-15(18(16)9-5-2-6-10-18)19-14(17(21)22)11-13-7-3-1-4-8-13/h1,3-4,7-8,14H,2,5-6,9-12H2,(H,21,22)/b19-15+/t14-/m0/s1
InChIKeyMCDMZQDPJIRBML-PTJLRZKYSA-N
XLogP3.05
TPSA66.73 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[(3-oxospiro[3.5]nonan-1-ylidene)amino]propanoic acid
CID 90774333
benzyl (2S)-2-[3-[4-[(2S)-3-ethoxy-3-oxo-2-[(3-oxospiro[3.5]nonan-1-ylidene)amino]propyl]phenyl]imidazo[4,5-b]pyridin-2-yl]piperidine-1-carboxylate
CID 90739291
(2S)-2-isocyanato-3-phenylpropanoic acid
CID 15221985
(2S)-3-phenyl-2-(sulfinylamino)propanoic acid
CID 154380073
2-(2-azaspiro[3.5]nonan-2-yl)-3-phenylpropanoic acid
CID 79687456
(2S)-2-[(3-chloro-1,4-dioxonaphthalen-2-ylidene)amino]-3-phenylpropanoic acid
CID 7421546
(2S)-2-[[4-[[(1S)-1-carboxy-2-phenylethyl]iminomethyl]phenyl]methylideneamino]-3-phenylpropanoic acid
CID 102584454
2-(benzylideneamino)-3-phenylpropanoic acid
CID 12560761
1-(1-amino-2-phenylethyl)cyclopentan-1-ol
CID 19702313
2-(1,2-diaminoethylideneamino)-3-phenylpropanoic acid
CID 146437179
(2S)-2-[(2,2-dimethyl-3-oxocyclobutylidene)amino]-3-[4-(2,7-naphthyridin-1-yloxy)phenyl]propanoic acid
CID 91445620
(2R)-2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)-3-phenylpropanoic acid
CID 69108687

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3-oxospiro[3.5]nonan-1-ylidene)amino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[(3-oxospiro[3.5]nonan-1-ylidene)amino]-3-phenylpropanoic acid (CID 91352634) is (2S)-2-[(3-oxospiro[3.5]nonan-1-ylidene)amino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[(3-oxospiro[3.5]nonan-1-ylidene)amino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[(3-oxospiro[3.5]nonan-1-ylidene)amino]-3-phenylpropanoic acid is O=C(O)[C@H](Cc1ccccc1)/N=C1\CC(=O)C12CCCCC2.
What is the InChIKey of (2S)-2-[(3-oxospiro[3.5]nonan-1-ylidene)amino]-3-phenylpropanoic acid?
The InChIKey is MCDMZQDPJIRBML-PTJLRZKYSA-N. The full InChI is InChI=1S/C18H21NO3/c20-16-12-15(18(16)9-5-2-6-10-18)19-14(17(21)22)11-13-7-3-1-4-8-13/h1,3-4,7-8,14H,2,5-6,9-12H2,(H,21,22)/b19-15+/t14-/m0/s1.
What are the key properties of (2S)-2-[(3-oxospiro[3.5]nonan-1-ylidene)amino]-3-phenylpropanoic acid?
(2S)-2-[(3-oxospiro[3.5]nonan-1-ylidene)amino]-3-phenylpropanoic acid has a molecular weight of 299.37 g/mol, XLogP of 3.05, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3-oxospiro[3.5]nonan-1-ylidene)amino]-3-phenylpropanoic acid is sourced from PubChem (CID 91352634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).