[(3R,5R)-3-[(R)-(4-bromophenyl)-hydroxymethyl]-2-methyl-5-prop-1-en-2-ylcyclohexen-1-yl] N,N-di(propan-2-yl)carbamate

C24H34BrNO3 — CID 16752885

About [(3R,5R)-3-[(R)-(4-bromophenyl)-hydroxymethyl]-2-methyl-5-prop-1-en-2-ylcyclohexen-1-yl] N,N-di(propan-2-yl)carbamate

[(3R,5R)-3-[(R)-(4-bromophenyl)-hydroxymethyl]-2-methyl-5-prop-1-en-2-ylcyclohexen-1-yl] N,N-di(propan-2-yl)carbamate (PubChem CID 16752885) has the molecular formula C24H34BrNO3 and a molecular weight of 464.44 g/mol. Its IUPAC name is [(3R,5R)-3-[(R)-(4-bromophenyl)-hydroxymethyl]-2-methyl-5-prop-1-en-2-ylcyclohexen-1-yl] N,N-di(propan-2-yl)carbamate.

Molecular Properties

• Compound Name: [(3R,5R)-3-[(R)-(4-bromophenyl)-hydroxymethyl]-2-methyl-5-prop-1-en-2-ylcyclohexen-1-yl] N,N-di(propan-2-yl)carbamate
• PubChem CID: 16752885
• Molecular Formula: C24H34BrNO3
• Molecular Weight: 464.44 g/mol
• Exact Mass: 463.17
• IUPAC Name: [(3R,5R)-3-[(R)-(4-bromophenyl)-hydroxymethyl]-2-methyl-5-prop-1-en-2-ylcyclohexen-1-yl] N,N-di(propan-2-yl)carbamate
• SMILES: C=C(C)[C@H]1CC(OC(=O)N(C(C)C)C(C)C)=C(C)[C@H]([C@@H](O)c2ccc(Br)cc2)C1
• InChI: InChI=1S/C24H34BrNO3/c1-14(2)19-12-21(23(27)18-8-10-20(25)11-9-18)17(7)22(13-19)29-24(28)26(15(3)4)16(5)6/h8-11,15-16,19,21,23,27H,1,12-13H2,2-7H3/t19-,21-,23+/m1/s1
• InChIKey: XURQAACSVMUKDX-LSWJPFSZSA-N
• XLogP: 6.61
• TPSA: 49.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.44
LogP ≤ 5	6.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3R,5R)-3-[(R)-(4-bromophenyl)-hydroxymethyl]-2-methyl-5-prop-1-en-2-ylcyclohexen-1-yl] N,N-di(propan-2-yl)carbamate?

The IUPAC name of [(3R,5R)-3-[(R)-(4-bromophenyl)-hydroxymethyl]-2-methyl-5-prop-1-en-2-ylcyclohexen-1-yl] N,N-di(propan-2-yl)carbamate (CID 16752885) is [(3R,5R)-3-[(R)-(4-bromophenyl)-hydroxymethyl]-2-methyl-5-prop-1-en-2-ylcyclohexen-1-yl] N,N-di(propan-2-yl)carbamate.

What is the SMILES notation for [(3R,5R)-3-[(R)-(4-bromophenyl)-hydroxymethyl]-2-methyl-5-prop-1-en-2-ylcyclohexen-1-yl] N,N-di(propan-2-yl)carbamate?

The canonical SMILES for [(3R,5R)-3-[(R)-(4-bromophenyl)-hydroxymethyl]-2-methyl-5-prop-1-en-2-ylcyclohexen-1-yl] N,N-di(propan-2-yl)carbamate is C=C(C)[C@H]1CC(OC(=O)N(C(C)C)C(C)C)=C(C)[C@H]([C@@H](O)c2ccc(Br)cc2)C1.

What is the InChIKey of [(3R,5R)-3-[(R)-(4-bromophenyl)-hydroxymethyl]-2-methyl-5-prop-1-en-2-ylcyclohexen-1-yl] N,N-di(propan-2-yl)carbamate?

The InChIKey is XURQAACSVMUKDX-LSWJPFSZSA-N. The full InChI is InChI=1S/C24H34BrNO3/c1-14(2)19-12-21(23(27)18-8-10-20(25)11-9-18)17(7)22(13-19)29-24(28)26(15(3)4)16(5)6/h8-11,15-16,19,21,23,27H,1,12-13H2,2-7H3/t19-,21-,23+/m1/s1.

What are the key properties of [(3R,5R)-3-[(R)-(4-bromophenyl)-hydroxymethyl]-2-methyl-5-prop-1-en-2-ylcyclohexen-1-yl] N,N-di(propan-2-yl)carbamate?

[(3R,5R)-3-[(R)-(4-bromophenyl)-hydroxymethyl]-2-methyl-5-prop-1-en-2-ylcyclohexen-1-yl] N,N-di(propan-2-yl)carbamate has a molecular weight of 464.44 g/mol, XLogP of 6.61, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,5R)-3-[(R)-(4-bromophenyl)-hydroxymethyl]-2-methyl-5-prop-1-en-2-ylcyclohexen-1-yl] N,N-di(propan-2-yl)carbamate is sourced from PubChem (CID 16752885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).