4-[4-[2-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methylamino]-2-oxoethylidene]cyclohexyl]oxybenzoic acid

C25H33NO4 — CID 50940013

IUPAC4-[4-[2-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methylamino]-2-oxoethylidene]cyclohexyl]oxybenzoic acid
SMILESCC1(C)[C@H]2CC[C@@H](CNC(=O)C=C3CCC(Oc4ccc(C(=O)O)cc4)CC3)[C@@H]1C2
InChIInChI=1S/C25H33NO4/c1-25(2)19-8-5-18(22(25)14-19)15-26-23(27)13-16-3-9-20(10-4-16)30-21-11-6-17(7-12-21)24(28)29/h6-7,11-13,18-20,22H,3-5,8-10,14-15H2,1-2H3,(H,26,27)(H,28,29)/b16-13-/t18-,19-,20?,22-/m0/s1
InChIKeyUFYHALKVCSTPDM-ZLNVDVSLSA-N
MW411.54 g/mol
LogP4.82
Rot. Bonds6

About 4-[4-[2-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methylamino]-2-oxoethylidene]cyclohexyl]oxybenzoic acid

4-[4-[2-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methylamino]-2-oxoethylidene]cyclohexyl]oxybenzoic acid (PubChem CID 50940013) has the molecular formula C25H33NO4 and a molecular weight of 411.54 g/mol. Its IUPAC name is 4-[4-[2-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methylamino]-2-oxoethylidene]cyclohexyl]oxybenzoic acid.

Molecular Properties

Compound Name4-[4-[2-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methylamino]-2-oxoethylidene]cyclohexyl]oxybenzoic acid
PubChem CID50940013
Molecular FormulaC25H33NO4
Molecular Weight411.54 g/mol
Exact Mass411.24
IUPAC Name4-[4-[2-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methylamino]-2-oxoethylidene]cyclohexyl]oxybenzoic acid
SMILESCC1(C)[C@H]2CC[C@@H](CNC(=O)C=C3CCC(Oc4ccc(C(=O)O)cc4)CC3)[C@@H]1C2
InChIInChI=1S/C25H33NO4/c1-25(2)19-8-5-18(22(25)14-19)15-26-23(27)13-16-3-9-20(10-4-16)30-21-11-6-17(7-12-21)24(28)29/h6-7,11-13,18-20,22H,3-5,8-10,14-15H2,1-2H3,(H,26,27)(H,28,29)/b16-13-/t18-,19-,20?,22-/m0/s1
InChIKeyUFYHALKVCSTPDM-ZLNVDVSLSA-N
XLogP4.82
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.54
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methylamino]-2-oxoethylidene]cyclohexyl]oxybenzoic acid?
The IUPAC name of 4-[4-[2-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methylamino]-2-oxoethylidene]cyclohexyl]oxybenzoic acid (CID 50940013) is 4-[4-[2-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methylamino]-2-oxoethylidene]cyclohexyl]oxybenzoic acid.
What is the SMILES notation for 4-[4-[2-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methylamino]-2-oxoethylidene]cyclohexyl]oxybenzoic acid?
The canonical SMILES for 4-[4-[2-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methylamino]-2-oxoethylidene]cyclohexyl]oxybenzoic acid is CC1(C)[C@H]2CC[C@@H](CNC(=O)C=C3CCC(Oc4ccc(C(=O)O)cc4)CC3)[C@@H]1C2.
What is the InChIKey of 4-[4-[2-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methylamino]-2-oxoethylidene]cyclohexyl]oxybenzoic acid?
The InChIKey is UFYHALKVCSTPDM-ZLNVDVSLSA-N. The full InChI is InChI=1S/C25H33NO4/c1-25(2)19-8-5-18(22(25)14-19)15-26-23(27)13-16-3-9-20(10-4-16)30-21-11-6-17(7-12-21)24(28)29/h6-7,11-13,18-20,22H,3-5,8-10,14-15H2,1-2H3,(H,26,27)(H,28,29)/b16-13-/t18-,19-,20?,22-/m0/s1.
What are the key properties of 4-[4-[2-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methylamino]-2-oxoethylidene]cyclohexyl]oxybenzoic acid?
4-[4-[2-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methylamino]-2-oxoethylidene]cyclohexyl]oxybenzoic acid has a molecular weight of 411.54 g/mol, XLogP of 4.82, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methylamino]-2-oxoethylidene]cyclohexyl]oxybenzoic acid is sourced from PubChem (CID 50940013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).