4-[5-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methyl-1,3-dioxan-2-yl]benzoic acid

C27H25NO6 — CID 85342909

IUPAC4-[5-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methyl-1,3-dioxan-2-yl]benzoic acid
SMILESCC1OC(c2ccc(C(=O)O)cc2)OCC1NC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C27H25NO6/c1-16-24(15-32-26(34-16)18-12-10-17(11-13-18)25(29)30)28-27(31)33-14-23-21-8-4-2-6-19(21)20-7-3-5-9-22(20)23/h2-13,16,23-24,26H,14-15H2,1H3,(H,28,31)(H,29,30)
InChIKeyWLFXKBDLHCXMDM-UHFFFAOYSA-N
MW459.50 g/mol
LogP4.73
Rot. Bonds5

About 4-[5-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methyl-1,3-dioxan-2-yl]benzoic acid

4-[5-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methyl-1,3-dioxan-2-yl]benzoic acid (PubChem CID 85342909) has the molecular formula C27H25NO6 and a molecular weight of 459.50 g/mol. Its IUPAC name is 4-[5-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methyl-1,3-dioxan-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[5-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methyl-1,3-dioxan-2-yl]benzoic acid
PubChem CID85342909
Molecular FormulaC27H25NO6
Molecular Weight459.50 g/mol
Exact Mass459.17
IUPAC Name4-[5-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methyl-1,3-dioxan-2-yl]benzoic acid
SMILESCC1OC(c2ccc(C(=O)O)cc2)OCC1NC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C27H25NO6/c1-16-24(15-32-26(34-16)18-12-10-17(11-13-18)25(29)30)28-27(31)33-14-23-21-8-4-2-6-19(21)20-7-3-5-9-22(20)23/h2-13,16,23-24,26H,14-15H2,1H3,(H,28,31)(H,29,30)
InChIKeyWLFXKBDLHCXMDM-UHFFFAOYSA-N
XLogP4.73
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.50
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[5-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methyl-1,3-dioxan-2-yl]benzoic acid with MolForge

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Related Compounds

9H-fluoren-9-ylmethyl N-(oxolan-3-yl)carbamate
CID 166803824
9H-fluoren-9-ylmethyl N-[(3R,4S)-4-hydroxyoxolan-3-yl]carbamate
CID 130689635
9H-fluoren-9-ylmethyl N-[(2R,3R)-2-methyl-4-oxooxolan-3-yl]carbamate
CID 57457757
N-[(2S,4R,5R)-2-(4-aminophenyl)-4-methyl-1,3-dioxan-5-yl]benzamide
CID 11324408
4-[(3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)piperidin-1-yl]benzoic acid
CID 125422013
9H-fluoren-9-ylmethyl N-[(2R,3S)-2-methyl-4-oxooxolan-3-yl]carbamate;sulfane
CID 157093133
9H-fluoren-9-ylmethyl N-(2-methylcyclohexyl)carbamate
CID 70659072
2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentane-1-carboxylic acid
CID 4712584
cis-(1R,2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cycloheptane-1-carboxylic acid;cis-(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cycloheptane-1-carboxylic acid
CID 127239806
cis-(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cycloheptane-1-carboxylic acid
CID 91758019
9H-fluoren-9-ylmethyl N-[(3S)-2-oxooxetan-3-yl]carbamate
CID 11130659
2-[(3S,4S)-1-[(2S,3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)oxolane-2-carbonyl]-4-methylpyrrolidin-3-yl]acetic acid
CID 178196197

Frequently Asked Questions

What is the IUPAC name of 4-[5-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methyl-1,3-dioxan-2-yl]benzoic acid?
The IUPAC name of 4-[5-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methyl-1,3-dioxan-2-yl]benzoic acid (CID 85342909) is 4-[5-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methyl-1,3-dioxan-2-yl]benzoic acid.
What is the SMILES notation for 4-[5-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methyl-1,3-dioxan-2-yl]benzoic acid?
The canonical SMILES for 4-[5-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methyl-1,3-dioxan-2-yl]benzoic acid is CC1OC(c2ccc(C(=O)O)cc2)OCC1NC(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 4-[5-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methyl-1,3-dioxan-2-yl]benzoic acid?
The InChIKey is WLFXKBDLHCXMDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25NO6/c1-16-24(15-32-26(34-16)18-12-10-17(11-13-18)25(29)30)28-27(31)33-14-23-21-8-4-2-6-19(21)20-7-3-5-9-22(20)23/h2-13,16,23-24,26H,14-15H2,1H3,(H,28,31)(H,29,30).
What are the key properties of 4-[5-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methyl-1,3-dioxan-2-yl]benzoic acid?
4-[5-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methyl-1,3-dioxan-2-yl]benzoic acid has a molecular weight of 459.50 g/mol, XLogP of 4.73, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methyl-1,3-dioxan-2-yl]benzoic acid is sourced from PubChem (CID 85342909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).