4-[(4S,5R)-4-hydroxy-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]piperazine-1-carboxylic acid

C15H20N2O4 — CID 68920287

IUPAC4-[(4S,5R)-4-hydroxy-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]piperazine-1-carboxylic acid
SMILESO=C(O)N1CCN([C@@H]2c3ccccc3OCC[C@@H]2O)CC1
InChIInChI=1S/C15H20N2O4/c18-12-5-10-21-13-4-2-1-3-11(13)14(12)16-6-8-17(9-7-16)15(19)20/h1-4,12,14,18H,5-10H2,(H,19,20)/t12-,14+/m0/s1
InChIKeyPFYFPBMDHALUES-GXTWGEPZSA-N
MW292.33 g/mol
LogP1.17
Rot. Bonds1

About 4-[(4S,5R)-4-hydroxy-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]piperazine-1-carboxylic acid

4-[(4S,5R)-4-hydroxy-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]piperazine-1-carboxylic acid (PubChem CID 68920287) has the molecular formula C15H20N2O4 and a molecular weight of 292.33 g/mol. Its IUPAC name is 4-[(4S,5R)-4-hydroxy-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-[(4S,5R)-4-hydroxy-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]piperazine-1-carboxylic acid
PubChem CID68920287
Molecular FormulaC15H20N2O4
Molecular Weight292.33 g/mol
Exact Mass292.14
IUPAC Name4-[(4S,5R)-4-hydroxy-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]piperazine-1-carboxylic acid
SMILESO=C(O)N1CCN([C@@H]2c3ccccc3OCC[C@@H]2O)CC1
InChIInChI=1S/C15H20N2O4/c18-12-5-10-21-13-4-2-1-3-11(13)14(12)16-6-8-17(9-7-16)15(19)20/h1-4,12,14,18H,5-10H2,(H,19,20)/t12-,14+/m0/s1
InChIKeyPFYFPBMDHALUES-GXTWGEPZSA-N
XLogP1.17
TPSA73.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.33
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[(4S,5R)-4-hydroxy-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]piperazine-1-carboxylic acid with MolForge

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Related Compounds

4-[(4S,5S)-7-cyano-4-hydroxy-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]piperazine-1-carboxylic acid
CID 68925124
4-[(4R,5R)-7-cyano-4-hydroxy-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]piperazine-1-carboxylic acid
CID 68925127
5-chloro-1-[(4S,5S)-4-hydroxy-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]pyridin-2-one
CID 18650410
ethyl 4-(3,4-dihydro-2H-chromen-4-yl)piperazine-1-carboxylate
CID 110400066
2-(3,4-dihydro-2H-chromen-4-yl)-1-(4-hydroxypiperidin-1-yl)ethanone
CID 111425138
5-[4-(3,4-dihydro-2H-chromen-4-yl)piperazine-1-carbonyl]pyrrolidin-2-one
CID 110741036
[4-(3,4-dihydro-2H-chromen-4-yl)piperazin-1-yl]-(2,3,4-trifluorophenyl)methanone
CID 110400062
3,4-dihydro-2H-chromen-4-yl-(4-ethylpiperazin-1-yl)methanone
CID 110647806
[1-(3,4-dihydro-2H-chromene-4-carbonyl)piperidin-4-yl] hypofluorite
CID 134242940
1-[4-(4-hydroxy-3,4-dihydro-2H-chromen-3-yl)piperazin-1-yl]ethanone
CID 82186504
2-[(2S)-4-[(4R)-3,4-dihydro-2H-chromene-4-carbonyl]morpholin-2-yl]acetic acid
CID 125133990
4-(3,4-dihydro-2H-chromen-4-yl)-3-methylbutanoic acid
CID 104772492

Frequently Asked Questions

What is the IUPAC name of 4-[(4S,5R)-4-hydroxy-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]piperazine-1-carboxylic acid?
The IUPAC name of 4-[(4S,5R)-4-hydroxy-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]piperazine-1-carboxylic acid (CID 68920287) is 4-[(4S,5R)-4-hydroxy-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]piperazine-1-carboxylic acid.
What is the SMILES notation for 4-[(4S,5R)-4-hydroxy-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]piperazine-1-carboxylic acid?
The canonical SMILES for 4-[(4S,5R)-4-hydroxy-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]piperazine-1-carboxylic acid is O=C(O)N1CCN([C@@H]2c3ccccc3OCC[C@@H]2O)CC1.
What is the InChIKey of 4-[(4S,5R)-4-hydroxy-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]piperazine-1-carboxylic acid?
The InChIKey is PFYFPBMDHALUES-GXTWGEPZSA-N. The full InChI is InChI=1S/C15H20N2O4/c18-12-5-10-21-13-4-2-1-3-11(13)14(12)16-6-8-17(9-7-16)15(19)20/h1-4,12,14,18H,5-10H2,(H,19,20)/t12-,14+/m0/s1.
What are the key properties of 4-[(4S,5R)-4-hydroxy-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]piperazine-1-carboxylic acid?
4-[(4S,5R)-4-hydroxy-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]piperazine-1-carboxylic acid has a molecular weight of 292.33 g/mol, XLogP of 1.17, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4S,5R)-4-hydroxy-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]piperazine-1-carboxylic acid is sourced from PubChem (CID 68920287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).