1-(4-nitrocyclohexyl)-4-pyrrolidin-1-ylcyclohexane-1-carboxylic acid

C17H28N2O4 — CID 57148227

IUPAC1-(4-nitrocyclohexyl)-4-pyrrolidin-1-ylcyclohexane-1-carboxylic acid
SMILESO=C(O)C1(C2CCC([N+](=O)[O-])CC2)CCC(N2CCCC2)CC1
InChIInChI=1S/C17H28N2O4/c20-16(21)17(13-3-5-15(6-4-13)19(22)23)9-7-14(8-10-17)18-11-1-2-12-18/h13-15H,1-12H2,(H,20,21)
InChIKeyVXWWUUGFSPAZCE-UHFFFAOYSA-N
MW324.42 g/mol
LogP2.93
Rot. Bonds4

About 1-(4-nitrocyclohexyl)-4-pyrrolidin-1-ylcyclohexane-1-carboxylic acid

1-(4-nitrocyclohexyl)-4-pyrrolidin-1-ylcyclohexane-1-carboxylic acid (PubChem CID 57148227) has the molecular formula C17H28N2O4 and a molecular weight of 324.42 g/mol. Its IUPAC name is 1-(4-nitrocyclohexyl)-4-pyrrolidin-1-ylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-(4-nitrocyclohexyl)-4-pyrrolidin-1-ylcyclohexane-1-carboxylic acid
PubChem CID57148227
Molecular FormulaC17H28N2O4
Molecular Weight324.42 g/mol
Exact Mass324.20
IUPAC Name1-(4-nitrocyclohexyl)-4-pyrrolidin-1-ylcyclohexane-1-carboxylic acid
SMILESO=C(O)C1(C2CCC([N+](=O)[O-])CC2)CCC(N2CCCC2)CC1
InChIInChI=1S/C17H28N2O4/c20-16(21)17(13-3-5-15(6-4-13)19(22)23)9-7-14(8-10-17)18-11-1-2-12-18/h13-15H,1-12H2,(H,20,21)
InChIKeyVXWWUUGFSPAZCE-UHFFFAOYSA-N
XLogP2.93
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.42
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(4-bromocyclohexyl)-4-pyrrolidin-1-ylcyclohexane-1-carboxylic acid
CID 57072688
1-(4-heptylcyclohexyl)-4-pyrrolidin-1-ylcyclohexane-1-carboxylic acid
CID 57220084
1-cyclopropyl-4-hydroxycyclohexane-1-carboxylic acid
CID 127019039
4-(1-carboxycyclopropyl)piperidine-1-carboxylic acid
CID 174923939
1-cyclopropyl-4-fluoroazepane-4-carboxylic acid
CID 115022243
1-(4-ethylcyclohexyl)cycloheptane-1-carboxylic acid
CID 79428746
9-(azetidin-1-yl)-3-azaspiro[5.5]undecane-3-carboxylic acid
CID 66701001
1-(1-methylpiperidin-3-yl)cyclopropane-1-carboxylic acid
CID 82407097
4-hydroxy-1-piperidin-4-ylazepane-4-carboxylic acid
CID 115055711
1-(cyclopropylamino)-3-piperidin-1-ylcyclopentane-1-carboxylic acid
CID 79649865
1-(1-cyclopentylpiperidin-4-yl)azepane;oxalic acid
CID 17369286
4-piperidin-1-ylcyclohexane-1-carboxylic acid;hydrochloride
CID 69300951

Frequently Asked Questions

What is the IUPAC name of 1-(4-nitrocyclohexyl)-4-pyrrolidin-1-ylcyclohexane-1-carboxylic acid?
The IUPAC name of 1-(4-nitrocyclohexyl)-4-pyrrolidin-1-ylcyclohexane-1-carboxylic acid (CID 57148227) is 1-(4-nitrocyclohexyl)-4-pyrrolidin-1-ylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-(4-nitrocyclohexyl)-4-pyrrolidin-1-ylcyclohexane-1-carboxylic acid?
The canonical SMILES for 1-(4-nitrocyclohexyl)-4-pyrrolidin-1-ylcyclohexane-1-carboxylic acid is O=C(O)C1(C2CCC([N+](=O)[O-])CC2)CCC(N2CCCC2)CC1.
What is the InChIKey of 1-(4-nitrocyclohexyl)-4-pyrrolidin-1-ylcyclohexane-1-carboxylic acid?
The InChIKey is VXWWUUGFSPAZCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2O4/c20-16(21)17(13-3-5-15(6-4-13)19(22)23)9-7-14(8-10-17)18-11-1-2-12-18/h13-15H,1-12H2,(H,20,21).
What are the key properties of 1-(4-nitrocyclohexyl)-4-pyrrolidin-1-ylcyclohexane-1-carboxylic acid?
1-(4-nitrocyclohexyl)-4-pyrrolidin-1-ylcyclohexane-1-carboxylic acid has a molecular weight of 324.42 g/mol, XLogP of 2.93, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-nitrocyclohexyl)-4-pyrrolidin-1-ylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 57148227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).