(1S,6S)-6-[(1S)-1-(3-nitrophenyl)ethoxy]carbonylcyclohex-3-ene-1-carboxylic acid

C16H17NO6 — CID 40558460

IUPAC(1S,6S)-6-[(1S)-1-(3-nitrophenyl)ethoxy]carbonylcyclohex-3-ene-1-carboxylic acid
SMILESC[C@H](OC(=O)[C@H]1CC=CC[C@@H]1C(=O)O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H17NO6/c1-10(11-5-4-6-12(9-11)17(21)22)23-16(20)14-8-3-2-7-13(14)15(18)19/h2-6,9-10,13-14H,7-8H2,1H3,(H,18,19)/t10-,13-,14-/m0/s1
InChIKeyPPTUBSSINJWZBK-BPNCWPANSA-N
MW319.31 g/mol
LogP2.87
Rot. Bonds5

About (1S,6S)-6-[(1S)-1-(3-nitrophenyl)ethoxy]carbonylcyclohex-3-ene-1-carboxylic acid

(1S,6S)-6-[(1S)-1-(3-nitrophenyl)ethoxy]carbonylcyclohex-3-ene-1-carboxylic acid (PubChem CID 40558460) has the molecular formula C16H17NO6 and a molecular weight of 319.31 g/mol. Its IUPAC name is (1S,6S)-6-[(1S)-1-(3-nitrophenyl)ethoxy]carbonylcyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1S,6S)-6-[(1S)-1-(3-nitrophenyl)ethoxy]carbonylcyclohex-3-ene-1-carboxylic acid
PubChem CID40558460
Molecular FormulaC16H17NO6
Molecular Weight319.31 g/mol
Exact Mass319.11
IUPAC Name(1S,6S)-6-[(1S)-1-(3-nitrophenyl)ethoxy]carbonylcyclohex-3-ene-1-carboxylic acid
SMILESC[C@H](OC(=O)[C@H]1CC=CC[C@@H]1C(=O)O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H17NO6/c1-10(11-5-4-6-12(9-11)17(21)22)23-16(20)14-8-3-2-7-13(14)15(18)19/h2-6,9-10,13-14H,7-8H2,1H3,(H,18,19)/t10-,13-,14-/m0/s1
InChIKeyPPTUBSSINJWZBK-BPNCWPANSA-N
XLogP2.87
TPSA106.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.31
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[methyl-[1-(3-nitrophenyl)ethyl]amino]oxolane-3-carboxylic acid
CID 66266882
(1S,6S)-6-[(3-nitrophenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 776384
1-(3-nitrophenyl)ethyl 2-benzoylbenzoate
CID 18090731
O-[1-(3-nitrophenyl)ethyl] N-phenylcarbamothioate
CID 4164959
[(1R)-1-(3-nitrophenyl)ethyl] 2-(4-propan-2-ylphenoxy)acetate
CID 9060375
ethane;1-nitro-3-propan-2-ylbenzene
CID 162531562
[(1R)-1-(3-nitrophenyl)ethyl] 2,5-dimethylthiophene-3-carboxylate
CID 9382966
1-(3-nitrophenyl)ethyl 3-hydroxy-4-methylbenzoate
CID 18123561
1-(3-nitrophenyl)ethyl 4-methylsulfanylbenzoate
CID 18092152
[(1S)-1-(3-nitrophenyl)ethyl] (3R)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxylate
CID 8955315
molecular hydrogen;1-nitro-3-propan-2-ylbenzene
CID 167689608
[(1R)-1-(3-nitrophenyl)ethyl] 2-(2,3-dihydro-1H-inden-5-yl)acetate
CID 8949679

Frequently Asked Questions

What is the IUPAC name of (1S,6S)-6-[(1S)-1-(3-nitrophenyl)ethoxy]carbonylcyclohex-3-ene-1-carboxylic acid?
The IUPAC name of (1S,6S)-6-[(1S)-1-(3-nitrophenyl)ethoxy]carbonylcyclohex-3-ene-1-carboxylic acid (CID 40558460) is (1S,6S)-6-[(1S)-1-(3-nitrophenyl)ethoxy]carbonylcyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for (1S,6S)-6-[(1S)-1-(3-nitrophenyl)ethoxy]carbonylcyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for (1S,6S)-6-[(1S)-1-(3-nitrophenyl)ethoxy]carbonylcyclohex-3-ene-1-carboxylic acid is C[C@H](OC(=O)[C@H]1CC=CC[C@@H]1C(=O)O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of (1S,6S)-6-[(1S)-1-(3-nitrophenyl)ethoxy]carbonylcyclohex-3-ene-1-carboxylic acid?
The InChIKey is PPTUBSSINJWZBK-BPNCWPANSA-N. The full InChI is InChI=1S/C16H17NO6/c1-10(11-5-4-6-12(9-11)17(21)22)23-16(20)14-8-3-2-7-13(14)15(18)19/h2-6,9-10,13-14H,7-8H2,1H3,(H,18,19)/t10-,13-,14-/m0/s1.
What are the key properties of (1S,6S)-6-[(1S)-1-(3-nitrophenyl)ethoxy]carbonylcyclohex-3-ene-1-carboxylic acid?
(1S,6S)-6-[(1S)-1-(3-nitrophenyl)ethoxy]carbonylcyclohex-3-ene-1-carboxylic acid has a molecular weight of 319.31 g/mol, XLogP of 2.87, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6S)-6-[(1S)-1-(3-nitrophenyl)ethoxy]carbonylcyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 40558460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).