(5S)-4-(9H-fluoren-9-ylmethoxycarbonyl)-1,4-oxazepane-5-carboxylic acid

C21H21NO5 — CID 171370723

IUPAC(5S)-4-(9H-fluoren-9-ylmethoxycarbonyl)-1,4-oxazepane-5-carboxylic acid
SMILESO=C(O)[C@@H]1CCOCCN1C(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C21H21NO5/c23-20(24)19-9-11-26-12-10-22(19)21(25)27-13-18-16-7-3-1-5-14(16)15-6-2-4-8-17(15)18/h1-8,18-19H,9-13H2,(H,23,24)/t19-/m0/s1
InChIKeyKNOJACBSXCDGLK-IBGZPJMESA-N
MW367.40 g/mol
LogP3.11
Rot. Bonds3

About (5S)-4-(9H-fluoren-9-ylmethoxycarbonyl)-1,4-oxazepane-5-carboxylic acid

(5S)-4-(9H-fluoren-9-ylmethoxycarbonyl)-1,4-oxazepane-5-carboxylic acid (PubChem CID 171370723) has the molecular formula C21H21NO5 and a molecular weight of 367.40 g/mol. Its IUPAC name is (5S)-4-(9H-fluoren-9-ylmethoxycarbonyl)-1,4-oxazepane-5-carboxylic acid.

Molecular Properties

Compound Name(5S)-4-(9H-fluoren-9-ylmethoxycarbonyl)-1,4-oxazepane-5-carboxylic acid
PubChem CID171370723
Molecular FormulaC21H21NO5
Molecular Weight367.40 g/mol
Exact Mass367.14
IUPAC Name(5S)-4-(9H-fluoren-9-ylmethoxycarbonyl)-1,4-oxazepane-5-carboxylic acid
SMILESO=C(O)[C@@H]1CCOCCN1C(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C21H21NO5/c23-20(24)19-9-11-26-12-10-22(19)21(25)27-13-18-16-7-3-1-5-14(16)15-6-2-4-8-17(15)18/h1-8,18-19H,9-13H2,(H,23,24)/t19-/m0/s1
InChIKeyKNOJACBSXCDGLK-IBGZPJMESA-N
XLogP3.11
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.40
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(5R)-4-(9H-fluoren-9-ylmethoxycarbonyl)-1,4-oxazepane-5-carboxylic acid
CID 172868522
(2R)-1-(9H-fluoren-9-ylmethoxycarbonyl)azepane-2-carboxylic acid
CID 96567444
(2S)-1-[(2R)-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid
CID 96531841
1-(9H-fluoren-9-ylmethoxycarbonyl)-5-hydroxypiperidine-2-carboxylic acid
CID 90456877
1-(9H-fluoren-9-ylmethoxycarbonyl)-4-methoxypiperidine-2-carboxylic acid
CID 146080993
copper bis([2,4-dicarboxy-1-(9H-fluoren-9-ylmethoxycarbonyl)piperidin-4-yl]azanide)
CID 169145121
(2S,3S)-1-(9H-fluoren-9-ylmethoxycarbonyl)-3-fluoropyrrolidine-2-carboxylic acid
CID 171558951
1-(9H-fluoren-9-ylmethoxycarbonyl)-4-phenylmethoxycarbonylpiperazine-2-carboxylic acid
CID 19767634
(2R)-1-(9H-fluoren-9-ylmethoxycarbonyl)-4-phenylmethoxycarbonylpiperazine-2-carboxylic acid
CID 45073932
9-(9H-fluoren-9-ylmethoxycarbonyl)-6-oxa-9-azaspiro[4.5]decane-10-carboxylic acid
CID 154577043
2-(9H-fluoren-9-ylmethoxycarbonyl)-1,2-oxazolidine-5-carboxylic acid
CID 136576217
(2R,4S)-1-(9H-fluoren-9-ylmethoxycarbonyl)-4-methylpyrrolidine-2-carboxylic acid
CID 11609991

Frequently Asked Questions

What is the IUPAC name of (5S)-4-(9H-fluoren-9-ylmethoxycarbonyl)-1,4-oxazepane-5-carboxylic acid?
The IUPAC name of (5S)-4-(9H-fluoren-9-ylmethoxycarbonyl)-1,4-oxazepane-5-carboxylic acid (CID 171370723) is (5S)-4-(9H-fluoren-9-ylmethoxycarbonyl)-1,4-oxazepane-5-carboxylic acid.
What is the SMILES notation for (5S)-4-(9H-fluoren-9-ylmethoxycarbonyl)-1,4-oxazepane-5-carboxylic acid?
The canonical SMILES for (5S)-4-(9H-fluoren-9-ylmethoxycarbonyl)-1,4-oxazepane-5-carboxylic acid is O=C(O)[C@@H]1CCOCCN1C(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of (5S)-4-(9H-fluoren-9-ylmethoxycarbonyl)-1,4-oxazepane-5-carboxylic acid?
The InChIKey is KNOJACBSXCDGLK-IBGZPJMESA-N. The full InChI is InChI=1S/C21H21NO5/c23-20(24)19-9-11-26-12-10-22(19)21(25)27-13-18-16-7-3-1-5-14(16)15-6-2-4-8-17(15)18/h1-8,18-19H,9-13H2,(H,23,24)/t19-/m0/s1.
What are the key properties of (5S)-4-(9H-fluoren-9-ylmethoxycarbonyl)-1,4-oxazepane-5-carboxylic acid?
(5S)-4-(9H-fluoren-9-ylmethoxycarbonyl)-1,4-oxazepane-5-carboxylic acid has a molecular weight of 367.40 g/mol, XLogP of 3.11, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-4-(9H-fluoren-9-ylmethoxycarbonyl)-1,4-oxazepane-5-carboxylic acid is sourced from PubChem (CID 171370723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).