9H-fluoren-9-ylmethyl 4-(hydroxymethyl)azepane-1-carboxylate

C22H25NO3 — CID 130858128

IUPAC9H-fluoren-9-ylmethyl 4-(hydroxymethyl)azepane-1-carboxylate
SMILESO=C(OCC1c2ccccc2-c2ccccc21)N1CCCC(CO)CC1
InChIInChI=1S/C22H25NO3/c24-14-16-6-5-12-23(13-11-16)22(25)26-15-21-19-9-3-1-7-17(19)18-8-2-4-10-20(18)21/h1-4,7-10,16,21,24H,5-6,11-15H2
InChIKeyCIUSAUCQLDATES-UHFFFAOYSA-N
MW351.45 g/mol
LogP4.03
Rot. Bonds3

About 9H-fluoren-9-ylmethyl 4-(hydroxymethyl)azepane-1-carboxylate

9H-fluoren-9-ylmethyl 4-(hydroxymethyl)azepane-1-carboxylate (PubChem CID 130858128) has the molecular formula C22H25NO3 and a molecular weight of 351.45 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl 4-(hydroxymethyl)azepane-1-carboxylate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl 4-(hydroxymethyl)azepane-1-carboxylate
PubChem CID130858128
Molecular FormulaC22H25NO3
Molecular Weight351.45 g/mol
Exact Mass351.18
IUPAC Name9H-fluoren-9-ylmethyl 4-(hydroxymethyl)azepane-1-carboxylate
SMILESO=C(OCC1c2ccccc2-c2ccccc21)N1CCCC(CO)CC1
InChIInChI=1S/C22H25NO3/c24-14-16-6-5-12-23(13-11-16)22(25)26-15-21-19-9-3-1-7-17(19)18-8-2-4-10-20(18)21/h1-4,7-10,16,21,24H,5-6,11-15H2
InChIKeyCIUSAUCQLDATES-UHFFFAOYSA-N
XLogP4.03
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

9H-fluoren-9-ylmethyl 4-(hydroxymethyl)piperidine-1-carboxylate
CID 63310303
[1-(9H-fluoren-9-ylmethoxycarbonyl)piperidin-4-yl]methylazanium
CID 7010657
9H-fluoren-9-ylmethyl 4-benzylpiperidine-1-carboxylate
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9H-fluoren-9-ylmethyl 3-aminopyrrolidine-1-carboxylate
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9H-fluoren-9-ylmethyl 4-acetylpiperazine-1-carboxylate
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9H-fluoren-9-ylmethyl 4-[3-(1-methylpiperidin-4-yl)propyl]piperidine-1-carboxylate
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9H-fluoren-9-ylmethyl 4-cyanopiperidine-1-carboxylate
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9H-fluoren-9-ylmethyl 4-carbonochloridoylpiperidine-1-carboxylate
CID 86647451
9H-fluoren-9-ylmethyl 1,1-dioxo-1,4-thiazinane-4-carboxylate
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Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl 4-(hydroxymethyl)azepane-1-carboxylate?
The IUPAC name of 9H-fluoren-9-ylmethyl 4-(hydroxymethyl)azepane-1-carboxylate (CID 130858128) is 9H-fluoren-9-ylmethyl 4-(hydroxymethyl)azepane-1-carboxylate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl 4-(hydroxymethyl)azepane-1-carboxylate?
The canonical SMILES for 9H-fluoren-9-ylmethyl 4-(hydroxymethyl)azepane-1-carboxylate is O=C(OCC1c2ccccc2-c2ccccc21)N1CCCC(CO)CC1.
What is the InChIKey of 9H-fluoren-9-ylmethyl 4-(hydroxymethyl)azepane-1-carboxylate?
The InChIKey is CIUSAUCQLDATES-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO3/c24-14-16-6-5-12-23(13-11-16)22(25)26-15-21-19-9-3-1-7-17(19)18-8-2-4-10-20(18)21/h1-4,7-10,16,21,24H,5-6,11-15H2.
What are the key properties of 9H-fluoren-9-ylmethyl 4-(hydroxymethyl)azepane-1-carboxylate?
9H-fluoren-9-ylmethyl 4-(hydroxymethyl)azepane-1-carboxylate has a molecular weight of 351.45 g/mol, XLogP of 4.03, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl 4-(hydroxymethyl)azepane-1-carboxylate is sourced from PubChem (CID 130858128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).