4-[(1R,2R)-2-[(4-bromophenyl)methoxymethyl]cyclopropyl]-2-tert-butylpiperidine-1-carboxylic acid

C21H30BrNO3 — CID 90116096

IUPAC4-[(1R,2R)-2-[(4-bromophenyl)methoxymethyl]cyclopropyl]-2-tert-butylpiperidine-1-carboxylic acid
SMILESCC(C)(C)C1CC([C@H]2C[C@H]2COCc2ccc(Br)cc2)CCN1C(=O)O
InChIInChI=1S/C21H30BrNO3/c1-21(2,3)19-11-15(8-9-23(19)20(24)25)18-10-16(18)13-26-12-14-4-6-17(22)7-5-14/h4-7,15-16,18-19H,8-13H2,1-3H3,(H,24,25)/t15?,16-,18+,19?/m0/s1
InChIKeyZTOMFOKOCJRUIW-DPCKTDSQSA-N
MW424.38 g/mol
LogP5.41
Rot. Bonds5

About 4-[(1R,2R)-2-[(4-bromophenyl)methoxymethyl]cyclopropyl]-2-tert-butylpiperidine-1-carboxylic acid

4-[(1R,2R)-2-[(4-bromophenyl)methoxymethyl]cyclopropyl]-2-tert-butylpiperidine-1-carboxylic acid (PubChem CID 90116096) has the molecular formula C21H30BrNO3 and a molecular weight of 424.38 g/mol. Its IUPAC name is 4-[(1R,2R)-2-[(4-bromophenyl)methoxymethyl]cyclopropyl]-2-tert-butylpiperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[(1R,2R)-2-[(4-bromophenyl)methoxymethyl]cyclopropyl]-2-tert-butylpiperidine-1-carboxylic acid
PubChem CID90116096
Molecular FormulaC21H30BrNO3
Molecular Weight424.38 g/mol
Exact Mass423.14
IUPAC Name4-[(1R,2R)-2-[(4-bromophenyl)methoxymethyl]cyclopropyl]-2-tert-butylpiperidine-1-carboxylic acid
SMILESCC(C)(C)C1CC([C@H]2C[C@H]2COCc2ccc(Br)cc2)CCN1C(=O)O
InChIInChI=1S/C21H30BrNO3/c1-21(2,3)19-11-15(8-9-23(19)20(24)25)18-10-16(18)13-26-12-14-4-6-17(22)7-5-14/h4-7,15-16,18-19H,8-13H2,1-3H3,(H,24,25)/t15?,16-,18+,19?/m0/s1
InChIKeyZTOMFOKOCJRUIW-DPCKTDSQSA-N
XLogP5.41
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.38
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[(1R,2R)-2-[(4-bromophenyl)methoxymethyl]cyclopropyl]-2-tert-butylpiperidine-1-carboxylic acid?
The IUPAC name of 4-[(1R,2R)-2-[(4-bromophenyl)methoxymethyl]cyclopropyl]-2-tert-butylpiperidine-1-carboxylic acid (CID 90116096) is 4-[(1R,2R)-2-[(4-bromophenyl)methoxymethyl]cyclopropyl]-2-tert-butylpiperidine-1-carboxylic acid.
What is the SMILES notation for 4-[(1R,2R)-2-[(4-bromophenyl)methoxymethyl]cyclopropyl]-2-tert-butylpiperidine-1-carboxylic acid?
The canonical SMILES for 4-[(1R,2R)-2-[(4-bromophenyl)methoxymethyl]cyclopropyl]-2-tert-butylpiperidine-1-carboxylic acid is CC(C)(C)C1CC([C@H]2C[C@H]2COCc2ccc(Br)cc2)CCN1C(=O)O.
What is the InChIKey of 4-[(1R,2R)-2-[(4-bromophenyl)methoxymethyl]cyclopropyl]-2-tert-butylpiperidine-1-carboxylic acid?
The InChIKey is ZTOMFOKOCJRUIW-DPCKTDSQSA-N. The full InChI is InChI=1S/C21H30BrNO3/c1-21(2,3)19-11-15(8-9-23(19)20(24)25)18-10-16(18)13-26-12-14-4-6-17(22)7-5-14/h4-7,15-16,18-19H,8-13H2,1-3H3,(H,24,25)/t15?,16-,18+,19?/m0/s1.
What are the key properties of 4-[(1R,2R)-2-[(4-bromophenyl)methoxymethyl]cyclopropyl]-2-tert-butylpiperidine-1-carboxylic acid?
4-[(1R,2R)-2-[(4-bromophenyl)methoxymethyl]cyclopropyl]-2-tert-butylpiperidine-1-carboxylic acid has a molecular weight of 424.38 g/mol, XLogP of 5.41, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R,2R)-2-[(4-bromophenyl)methoxymethyl]cyclopropyl]-2-tert-butylpiperidine-1-carboxylic acid is sourced from PubChem (CID 90116096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).