1-amino-2-(9H-fluoren-9-ylmethoxycarbonyl)-4-(4-propan-2-yloxyphenyl)cyclohexane-1-carboxylic acid

C31H33NO5 — CID 69110534

IUPAC1-amino-2-(9H-fluoren-9-ylmethoxycarbonyl)-4-(4-propan-2-yloxyphenyl)cyclohexane-1-carboxylic acid
SMILESCC(C)Oc1ccc(C2CCC(N)(C(=O)O)C(C(=O)OCC3c4ccccc4-c4ccccc43)C2)cc1
InChIInChI=1S/C31H33NO5/c1-19(2)37-22-13-11-20(12-14-22)21-15-16-31(32,30(34)35)28(17-21)29(33)36-18-27-25-9-5-3-7-23(25)24-8-4-6-10-26(24)27/h3-14,19,21,27-28H,15-18,32H2,1-2H3,(H,34,35)
InChIKeySZHGXRXKPGJWMK-UHFFFAOYSA-N
MW499.61 g/mol
LogP5.50
Rot. Bonds7

About 1-amino-2-(9H-fluoren-9-ylmethoxycarbonyl)-4-(4-propan-2-yloxyphenyl)cyclohexane-1-carboxylic acid

1-amino-2-(9H-fluoren-9-ylmethoxycarbonyl)-4-(4-propan-2-yloxyphenyl)cyclohexane-1-carboxylic acid (PubChem CID 69110534) has the molecular formula C31H33NO5 and a molecular weight of 499.61 g/mol. Its IUPAC name is 1-amino-2-(9H-fluoren-9-ylmethoxycarbonyl)-4-(4-propan-2-yloxyphenyl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-amino-2-(9H-fluoren-9-ylmethoxycarbonyl)-4-(4-propan-2-yloxyphenyl)cyclohexane-1-carboxylic acid
PubChem CID69110534
Molecular FormulaC31H33NO5
Molecular Weight499.61 g/mol
Exact Mass499.24
IUPAC Name1-amino-2-(9H-fluoren-9-ylmethoxycarbonyl)-4-(4-propan-2-yloxyphenyl)cyclohexane-1-carboxylic acid
SMILESCC(C)Oc1ccc(C2CCC(N)(C(=O)O)C(C(=O)OCC3c4ccccc4-c4ccccc43)C2)cc1
InChIInChI=1S/C31H33NO5/c1-19(2)37-22-13-11-20(12-14-22)21-15-16-31(32,30(34)35)28(17-21)29(33)36-18-27-25-9-5-3-7-23(25)24-8-4-6-10-26(24)27/h3-14,19,21,27-28H,15-18,32H2,1-2H3,(H,34,35)
InChIKeySZHGXRXKPGJWMK-UHFFFAOYSA-N
XLogP5.50
TPSA98.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.61
LogP ≤ 55.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-amino-2-(9H-fluoren-9-ylmethoxycarbonyl)-4-(4-propan-2-yloxyphenyl)cyclohexane-1-carboxylic acid?
The IUPAC name of 1-amino-2-(9H-fluoren-9-ylmethoxycarbonyl)-4-(4-propan-2-yloxyphenyl)cyclohexane-1-carboxylic acid (CID 69110534) is 1-amino-2-(9H-fluoren-9-ylmethoxycarbonyl)-4-(4-propan-2-yloxyphenyl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-amino-2-(9H-fluoren-9-ylmethoxycarbonyl)-4-(4-propan-2-yloxyphenyl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-amino-2-(9H-fluoren-9-ylmethoxycarbonyl)-4-(4-propan-2-yloxyphenyl)cyclohexane-1-carboxylic acid is CC(C)Oc1ccc(C2CCC(N)(C(=O)O)C(C(=O)OCC3c4ccccc4-c4ccccc43)C2)cc1.
What is the InChIKey of 1-amino-2-(9H-fluoren-9-ylmethoxycarbonyl)-4-(4-propan-2-yloxyphenyl)cyclohexane-1-carboxylic acid?
The InChIKey is SZHGXRXKPGJWMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33NO5/c1-19(2)37-22-13-11-20(12-14-22)21-15-16-31(32,30(34)35)28(17-21)29(33)36-18-27-25-9-5-3-7-23(25)24-8-4-6-10-26(24)27/h3-14,19,21,27-28H,15-18,32H2,1-2H3,(H,34,35).
What are the key properties of 1-amino-2-(9H-fluoren-9-ylmethoxycarbonyl)-4-(4-propan-2-yloxyphenyl)cyclohexane-1-carboxylic acid?
1-amino-2-(9H-fluoren-9-ylmethoxycarbonyl)-4-(4-propan-2-yloxyphenyl)cyclohexane-1-carboxylic acid has a molecular weight of 499.61 g/mol, XLogP of 5.50, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-2-(9H-fluoren-9-ylmethoxycarbonyl)-4-(4-propan-2-yloxyphenyl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 69110534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).