(E)-3-[4-(7-azaspiro[3.5]nonane-7-carbonyl)phenyl]prop-2-enoic acid

C18H21NO3 — CID 146092031

IUPAC(E)-3-[4-(7-azaspiro[3.5]nonane-7-carbonyl)phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(C(=O)N2CCC3(CCC3)CC2)cc1
InChIInChI=1S/C18H21NO3/c20-16(21)7-4-14-2-5-15(6-3-14)17(22)19-12-10-18(11-13-19)8-1-9-18/h2-7H,1,8-13H2,(H,20,21)/b7-4+
InChIKeyCWQNSKCTQJLOOL-QPJJXVBHSA-N
MW299.37 g/mol
LogP3.19
Rot. Bonds3

About (E)-3-[4-(7-azaspiro[3.5]nonane-7-carbonyl)phenyl]prop-2-enoic acid

(E)-3-[4-(7-azaspiro[3.5]nonane-7-carbonyl)phenyl]prop-2-enoic acid (PubChem CID 146092031) has the molecular formula C18H21NO3 and a molecular weight of 299.37 g/mol. Its IUPAC name is (E)-3-[4-(7-azaspiro[3.5]nonane-7-carbonyl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-(7-azaspiro[3.5]nonane-7-carbonyl)phenyl]prop-2-enoic acid
PubChem CID146092031
Molecular FormulaC18H21NO3
Molecular Weight299.37 g/mol
Exact Mass299.15
IUPAC Name(E)-3-[4-(7-azaspiro[3.5]nonane-7-carbonyl)phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(C(=O)N2CCC3(CCC3)CC2)cc1
InChIInChI=1S/C18H21NO3/c20-16(21)7-4-14-2-5-15(6-3-14)17(22)19-12-10-18(11-13-19)8-1-9-18/h2-7H,1,8-13H2,(H,20,21)/b7-4+
InChIKeyCWQNSKCTQJLOOL-QPJJXVBHSA-N
XLogP3.19
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

8-azaspiro[4.5]decan-8-yl-[4-(chloromethyl)phenyl]methanone
CID 63158833
(E)-3-[4-(3-methoxypiperidine-1-carbonyl)phenyl]prop-2-enoic acid
CID 102964360
3-[4-(2-methylmorpholine-4-carbonyl)phenyl]prop-2-enoic acid
CID 76907103
6-azaspiro[2.5]octan-6-yl-(4-chlorophenyl)methanone
CID 97374342
3-azaspiro[5.5]undecan-3-yl-[4-(bromomethyl)phenyl]methanone
CID 102851630
(6-amino-3-pyridinyl)-(8-azaspiro[4.5]decan-8-yl)methanone
CID 63162100
3-[4-[3-(methoxymethyl)pyrrolidine-1-carbonyl]phenyl]prop-2-enoic acid
CID 77048470
(E)-1-[4-(4-fluorobenzoyl)piperazin-1-yl]-3-phenylprop-2-en-1-one
CID 108567719
(E)-3-(4-pyrrolidin-1-ylphenyl)prop-2-enoic acid
CID 18363088
(E)-3-[6-[[1-(4-fluorobenzoyl)piperidin-4-yl]amino]-3-pyridinyl]prop-2-enoic acid
CID 68963274
3-[6-[[1-(4-chlorobenzoyl)piperidin-4-yl]amino]-3-pyridinyl]prop-2-enoic acid
CID 68960944
(E)-3-(4-bromophenyl)-1-[4-(4-ethenylbenzoyl)piperazin-1-yl]prop-2-en-1-one
CID 122434932

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(7-azaspiro[3.5]nonane-7-carbonyl)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-(7-azaspiro[3.5]nonane-7-carbonyl)phenyl]prop-2-enoic acid (CID 146092031) is (E)-3-[4-(7-azaspiro[3.5]nonane-7-carbonyl)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-(7-azaspiro[3.5]nonane-7-carbonyl)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-(7-azaspiro[3.5]nonane-7-carbonyl)phenyl]prop-2-enoic acid is O=C(O)/C=C/c1ccc(C(=O)N2CCC3(CCC3)CC2)cc1.
What is the InChIKey of (E)-3-[4-(7-azaspiro[3.5]nonane-7-carbonyl)phenyl]prop-2-enoic acid?
The InChIKey is CWQNSKCTQJLOOL-QPJJXVBHSA-N. The full InChI is InChI=1S/C18H21NO3/c20-16(21)7-4-14-2-5-15(6-3-14)17(22)19-12-10-18(11-13-19)8-1-9-18/h2-7H,1,8-13H2,(H,20,21)/b7-4+.
What are the key properties of (E)-3-[4-(7-azaspiro[3.5]nonane-7-carbonyl)phenyl]prop-2-enoic acid?
(E)-3-[4-(7-azaspiro[3.5]nonane-7-carbonyl)phenyl]prop-2-enoic acid has a molecular weight of 299.37 g/mol, XLogP of 3.19, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(7-azaspiro[3.5]nonane-7-carbonyl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 146092031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).