4-[[(1R,3S)-3-propan-2-yl-2,3-dihydro-1H-inden-1-yl]methylamino]cyclohexane-1-carboxylic acid

C20H29NO2 — CID 122033674

IUPAC4-[[(1R,3S)-3-propan-2-yl-2,3-dihydro-1H-inden-1-yl]methylamino]cyclohexane-1-carboxylic acid
SMILESCC(C)[C@@H]1C[C@@H](CNC2CCC(C(=O)O)CC2)c2ccccc21
InChIInChI=1S/C20H29NO2/c1-13(2)19-11-15(17-5-3-4-6-18(17)19)12-21-16-9-7-14(8-10-16)20(22)23/h3-6,13-16,19,21H,7-12H2,1-2H3,(H,22,23)/t14?,15-,16?,19-/m0/s1
InChIKeyKUVHIJRHIACSLD-WIUGKXBGSA-N
MW315.46 g/mol
LogP4.15
Rot. Bonds5

About 4-[[(1R,3S)-3-propan-2-yl-2,3-dihydro-1H-inden-1-yl]methylamino]cyclohexane-1-carboxylic acid

4-[[(1R,3S)-3-propan-2-yl-2,3-dihydro-1H-inden-1-yl]methylamino]cyclohexane-1-carboxylic acid (PubChem CID 122033674) has the molecular formula C20H29NO2 and a molecular weight of 315.46 g/mol. Its IUPAC name is 4-[[(1R,3S)-3-propan-2-yl-2,3-dihydro-1H-inden-1-yl]methylamino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[(1R,3S)-3-propan-2-yl-2,3-dihydro-1H-inden-1-yl]methylamino]cyclohexane-1-carboxylic acid
PubChem CID122033674
Molecular FormulaC20H29NO2
Molecular Weight315.46 g/mol
Exact Mass315.22
IUPAC Name4-[[(1R,3S)-3-propan-2-yl-2,3-dihydro-1H-inden-1-yl]methylamino]cyclohexane-1-carboxylic acid
SMILESCC(C)[C@@H]1C[C@@H](CNC2CCC(C(=O)O)CC2)c2ccccc21
InChIInChI=1S/C20H29NO2/c1-13(2)19-11-15(17-5-3-4-6-18(17)19)12-21-16-9-7-14(8-10-16)20(22)23/h3-6,13-16,19,21H,7-12H2,1-2H3,(H,22,23)/t14?,15-,16?,19-/m0/s1
InChIKeyKUVHIJRHIACSLD-WIUGKXBGSA-N
XLogP4.15
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.46
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[[(1R,3S)-3-propan-2-yl-2,3-dihydro-1H-inden-1-yl]methylamino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[(1R,3S)-3-propan-2-yl-2,3-dihydro-1H-inden-1-yl]methylamino]cyclohexane-1-carboxylic acid (CID 122033674) is 4-[[(1R,3S)-3-propan-2-yl-2,3-dihydro-1H-inden-1-yl]methylamino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[(1R,3S)-3-propan-2-yl-2,3-dihydro-1H-inden-1-yl]methylamino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[(1R,3S)-3-propan-2-yl-2,3-dihydro-1H-inden-1-yl]methylamino]cyclohexane-1-carboxylic acid is CC(C)[C@@H]1C[C@@H](CNC2CCC(C(=O)O)CC2)c2ccccc21.
What is the InChIKey of 4-[[(1R,3S)-3-propan-2-yl-2,3-dihydro-1H-inden-1-yl]methylamino]cyclohexane-1-carboxylic acid?
The InChIKey is KUVHIJRHIACSLD-WIUGKXBGSA-N. The full InChI is InChI=1S/C20H29NO2/c1-13(2)19-11-15(17-5-3-4-6-18(17)19)12-21-16-9-7-14(8-10-16)20(22)23/h3-6,13-16,19,21H,7-12H2,1-2H3,(H,22,23)/t14?,15-,16?,19-/m0/s1.
What are the key properties of 4-[[(1R,3S)-3-propan-2-yl-2,3-dihydro-1H-inden-1-yl]methylamino]cyclohexane-1-carboxylic acid?
4-[[(1R,3S)-3-propan-2-yl-2,3-dihydro-1H-inden-1-yl]methylamino]cyclohexane-1-carboxylic acid has a molecular weight of 315.46 g/mol, XLogP of 4.15, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1R,3S)-3-propan-2-yl-2,3-dihydro-1H-inden-1-yl]methylamino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 122033674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).