(2S)-2-[4-chloro-2-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-6-nitrophenoxy]propanoic acid

C19H16ClN3O7 — CID 126413733

IUPAC(2S)-2-[4-chloro-2-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-6-nitrophenoxy]propanoic acid
SMILESC[C@H](Oc1c(C=NN2C(=O)[C@@H]3[C@H](C2=O)[C@H]2C=C[C@H]3C2)cc(Cl)cc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C19H16ClN3O7/c1-8(19(26)27)30-16-11(5-12(20)6-13(16)23(28)29)7-21-22-17(24)14-9-2-3-10(4-9)15(14)18(22)25/h2-3,5-10,14-15H,4H2,1H3,(H,26,27)/t8-,9-,10-,14-,15+/m0/s1
InChIKeyUYFZTBRYTXLNJD-SRLMGOEHSA-N
MW433.80 g/mol
LogP2.24
Rot. Bonds6

About (2S)-2-[4-chloro-2-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-6-nitrophenoxy]propanoic acid

(2S)-2-[4-chloro-2-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-6-nitrophenoxy]propanoic acid (PubChem CID 126413733) has the molecular formula C19H16ClN3O7 and a molecular weight of 433.80 g/mol. Its IUPAC name is (2S)-2-[4-chloro-2-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-6-nitrophenoxy]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[4-chloro-2-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-6-nitrophenoxy]propanoic acid
PubChem CID126413733
Molecular FormulaC19H16ClN3O7
Molecular Weight433.80 g/mol
Exact Mass433.07
IUPAC Name(2S)-2-[4-chloro-2-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-6-nitrophenoxy]propanoic acid
SMILESC[C@H](Oc1c(C=NN2C(=O)[C@@H]3[C@H](C2=O)[C@H]2C=C[C@H]3C2)cc(Cl)cc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C19H16ClN3O7/c1-8(19(26)27)30-16-11(5-12(20)6-13(16)23(28)29)7-21-22-17(24)14-9-2-3-10(4-9)15(14)18(22)25/h2-3,5-10,14-15H,4H2,1H3,(H,26,27)/t8-,9-,10-,14-,15+/m0/s1
InChIKeyUYFZTBRYTXLNJD-SRLMGOEHSA-N
XLogP2.24
TPSA139.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.80
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (2S)-2-[4-chloro-2-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-6-nitrophenoxy]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1R,2R,6S,7R)-4-[(5-chloro-3-nitro-2-propan-2-yloxyphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 126410585
ethyl (2R)-2-[4-chloro-2-[[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-6-nitrophenoxy]propanoate
CID 126409958
ethyl 2-[4-chloro-2-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-6-nitrophenoxy]acetate
CID 126411592
(2S)-2-[4-[[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-2-methoxy-6-nitrophenoxy]propanoic acid
CID 126409840
4-[(5-chloro-3-nitro-2-phenylmethoxyphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 3886057
2-[2,6-dichloro-4-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]phenoxy]propanoic acid
CID 4299744
(2R)-2-[4-chloro-2-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]phenoxy]propanoic acid
CID 126409422
methyl (2S)-2-[2-bromo-4-chloro-6-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]phenoxy]propanoate
CID 126408202
(2R)-2-[4-bromo-2-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-6-methoxyphenoxy]propanoic acid
CID 126408347
(1R,2R,6S,7R)-4-[[4-[(2S)-butan-2-yl]oxy-3-chloro-5-nitrophenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 126409586
2-[4-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]-2,6-dimethoxyphenoxy]propanoic acid
CID 3497372
(2S)-2-[4-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-2,6-dimethoxyphenoxy]propanoic acid
CID 126411638

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-chloro-2-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-6-nitrophenoxy]propanoic acid?
The IUPAC name of (2S)-2-[4-chloro-2-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-6-nitrophenoxy]propanoic acid (CID 126413733) is (2S)-2-[4-chloro-2-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-6-nitrophenoxy]propanoic acid.
What is the SMILES notation for (2S)-2-[4-chloro-2-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-6-nitrophenoxy]propanoic acid?
The canonical SMILES for (2S)-2-[4-chloro-2-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-6-nitrophenoxy]propanoic acid is C[C@H](Oc1c(C=NN2C(=O)[C@@H]3[C@H](C2=O)[C@H]2C=C[C@H]3C2)cc(Cl)cc1[N+](=O)[O-])C(=O)O.
What is the InChIKey of (2S)-2-[4-chloro-2-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-6-nitrophenoxy]propanoic acid?
The InChIKey is UYFZTBRYTXLNJD-SRLMGOEHSA-N. The full InChI is InChI=1S/C19H16ClN3O7/c1-8(19(26)27)30-16-11(5-12(20)6-13(16)23(28)29)7-21-22-17(24)14-9-2-3-10(4-9)15(14)18(22)25/h2-3,5-10,14-15H,4H2,1H3,(H,26,27)/t8-,9-,10-,14-,15+/m0/s1.
What are the key properties of (2S)-2-[4-chloro-2-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-6-nitrophenoxy]propanoic acid?
(2S)-2-[4-chloro-2-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-6-nitrophenoxy]propanoic acid has a molecular weight of 433.80 g/mol, XLogP of 2.24, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-chloro-2-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-6-nitrophenoxy]propanoic acid is sourced from PubChem (CID 126413733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).