benzyl 4,5-dihydroxyazepane-1-carboxylate

C14H19NO4 — CID 77454626

IUPACbenzyl 4,5-dihydroxyazepane-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCC(O)C(O)CC1
InChIInChI=1S/C14H19NO4/c16-12-6-8-15(9-7-13(12)17)14(18)19-10-11-4-2-1-3-5-11/h1-5,12-13,16-17H,6-10H2
InChIKeyOKZXMNGPFQUADP-UHFFFAOYSA-N
MW265.31 g/mol
LogP1.14
Rot. Bonds2

About benzyl 4,5-dihydroxyazepane-1-carboxylate

benzyl 4,5-dihydroxyazepane-1-carboxylate (PubChem CID 77454626) has the molecular formula C14H19NO4 and a molecular weight of 265.31 g/mol. Its IUPAC name is benzyl 4,5-dihydroxyazepane-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4,5-dihydroxyazepane-1-carboxylate
PubChem CID77454626
Molecular FormulaC14H19NO4
Molecular Weight265.31 g/mol
Exact Mass265.13
IUPAC Namebenzyl 4,5-dihydroxyazepane-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCC(O)C(O)CC1
InChIInChI=1S/C14H19NO4/c16-12-6-8-15(9-7-13(12)17)14(18)19-10-11-4-2-1-3-5-11/h1-5,12-13,16-17H,6-10H2
InChIKeyOKZXMNGPFQUADP-UHFFFAOYSA-N
XLogP1.14
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
benzyl 4-bromopiperidine-1-carboxylate
CID 2776275
benzyl (5S)-4-hydroxy-5-methoxyazepane-1-carboxylate
CID 118230308
benzyl 4-(2-aminoethyl)piperidine-1-carboxylate
CID 22405759
benzyl 4-ethynylpiperidine-1-carboxylate
CID 126797046
benzyl aziridine-1-carboxylate;silane
CID 158496499
benzyl (3S,4R)-3-fluoro-4-hydroxypiperidine-1-carboxylate;benzyl (3R,4S)-3-fluoro-4-hydroxypiperidine-1-carboxylate
CID 154809529
benzyl 4-(benzylamino)piperidine-1-carboxylate
CID 44828828
amino-(1-phenylmethoxycarbonylpiperidin-4-yl)carbamic acid
CID 57102196
benzyl (3R,4R)-4-hydroxy-3-methoxypiperidine-1-carboxylate
CID 90178387
benzyl piperidine-1-carboxylate
CID 158057698
benzyl (4S,5R)-4-azido-5-hydroxyazepane-1-carboxylate
CID 124635222

Frequently Asked Questions

What is the IUPAC name of benzyl 4,5-dihydroxyazepane-1-carboxylate?
The IUPAC name of benzyl 4,5-dihydroxyazepane-1-carboxylate (CID 77454626) is benzyl 4,5-dihydroxyazepane-1-carboxylate.
What is the SMILES notation for benzyl 4,5-dihydroxyazepane-1-carboxylate?
The canonical SMILES for benzyl 4,5-dihydroxyazepane-1-carboxylate is O=C(OCc1ccccc1)N1CCC(O)C(O)CC1.
What is the InChIKey of benzyl 4,5-dihydroxyazepane-1-carboxylate?
The InChIKey is OKZXMNGPFQUADP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO4/c16-12-6-8-15(9-7-13(12)17)14(18)19-10-11-4-2-1-3-5-11/h1-5,12-13,16-17H,6-10H2.
What are the key properties of benzyl 4,5-dihydroxyazepane-1-carboxylate?
benzyl 4,5-dihydroxyazepane-1-carboxylate has a molecular weight of 265.31 g/mol, XLogP of 1.14, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4,5-dihydroxyazepane-1-carboxylate is sourced from PubChem (CID 77454626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).