4-[[(6R)-4-phenylmethoxycarbonyl-1,4-oxazepan-6-yl]methyl]benzoic acid

C21H23NO5 — CID 124974025

IUPAC4-[[(6R)-4-phenylmethoxycarbonyl-1,4-oxazepan-6-yl]methyl]benzoic acid
SMILESO=C(O)c1ccc(C[C@H]2COCCN(C(=O)OCc3ccccc3)C2)cc1
InChIInChI=1S/C21H23NO5/c23-20(24)19-8-6-16(7-9-19)12-18-13-22(10-11-26-14-18)21(25)27-15-17-4-2-1-3-5-17/h1-9,18H,10-15H2,(H,23,24)/t18-/m1/s1
InChIKeyKNWLJXIJIJIEIV-GOSISDBHSA-N
MW369.42 g/mol
LogP3.21
Rot. Bonds5

About 4-[[(6R)-4-phenylmethoxycarbonyl-1,4-oxazepan-6-yl]methyl]benzoic acid

4-[[(6R)-4-phenylmethoxycarbonyl-1,4-oxazepan-6-yl]methyl]benzoic acid (PubChem CID 124974025) has the molecular formula C21H23NO5 and a molecular weight of 369.42 g/mol. Its IUPAC name is 4-[[(6R)-4-phenylmethoxycarbonyl-1,4-oxazepan-6-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[(6R)-4-phenylmethoxycarbonyl-1,4-oxazepan-6-yl]methyl]benzoic acid
PubChem CID124974025
Molecular FormulaC21H23NO5
Molecular Weight369.42 g/mol
Exact Mass369.16
IUPAC Name4-[[(6R)-4-phenylmethoxycarbonyl-1,4-oxazepan-6-yl]methyl]benzoic acid
SMILESO=C(O)c1ccc(C[C@H]2COCCN(C(=O)OCc3ccccc3)C2)cc1
InChIInChI=1S/C21H23NO5/c23-20(24)19-8-6-16(7-9-19)12-18-13-22(10-11-26-14-18)21(25)27-15-17-4-2-1-3-5-17/h1-9,18H,10-15H2,(H,23,24)/t18-/m1/s1
InChIKeyKNWLJXIJIJIEIV-GOSISDBHSA-N
XLogP3.21
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.42
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[[(6R)-4-phenylmethoxycarbonyl-1,4-oxazepan-6-yl]methyl]benzoic acid with MolForge

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Related Compounds

benzyl (6S)-6-[[4-[(2-bromophenyl)sulfonylcarbamoyl]phenyl]methyl]-1,4-oxazepane-4-carboxylate
CID 124947337
benzyl (6R,7R)-6,7-dihydroxy-1,4-oxazocane-4-carboxylate
CID 122547436
benzyl 6-[[3-[(3-chloro-2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-1,4-oxazepane-4-carboxylate
CID 110165956
benzyl (6S)-6-[[2-[(4-methylsulfonylphenyl)sulfonylcarbamoyl]phenyl]methyl]-1,4-oxazepane-4-carboxylate
CID 124978677
benzyl 4-(oxolan-3-ylmethyl)piperazine-1-carboxylate
CID 71858020
(6-benzyl-1,4-oxazepan-4-yl)-(2-methyl-1,3-oxazol-4-yl)methanone
CID 102604379
benzyl (2R)-2-ethylmorpholine-4-carboxylate
CID 164672406
2-[(6S)-6-benzyl-1,4-oxazepan-4-yl]acetamide
CID 124942878
(2S)-4-phenylmethoxycarbonylmorpholine-2-carboxylate
CID 86324765
benzyl (3S)-3-(2-chloroethyl)pyrrolidine-1-carboxylate
CID 71646510
benzyl 2-(1-hydroxyethyl)morpholine-4-carboxylate
CID 18354365
benzyl 3-(aminomethyl)azetidine-1-carboxylate;hydrochloride
CID 44828813

Frequently Asked Questions

What is the IUPAC name of 4-[[(6R)-4-phenylmethoxycarbonyl-1,4-oxazepan-6-yl]methyl]benzoic acid?
The IUPAC name of 4-[[(6R)-4-phenylmethoxycarbonyl-1,4-oxazepan-6-yl]methyl]benzoic acid (CID 124974025) is 4-[[(6R)-4-phenylmethoxycarbonyl-1,4-oxazepan-6-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[(6R)-4-phenylmethoxycarbonyl-1,4-oxazepan-6-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[(6R)-4-phenylmethoxycarbonyl-1,4-oxazepan-6-yl]methyl]benzoic acid is O=C(O)c1ccc(C[C@H]2COCCN(C(=O)OCc3ccccc3)C2)cc1.
What is the InChIKey of 4-[[(6R)-4-phenylmethoxycarbonyl-1,4-oxazepan-6-yl]methyl]benzoic acid?
The InChIKey is KNWLJXIJIJIEIV-GOSISDBHSA-N. The full InChI is InChI=1S/C21H23NO5/c23-20(24)19-8-6-16(7-9-19)12-18-13-22(10-11-26-14-18)21(25)27-15-17-4-2-1-3-5-17/h1-9,18H,10-15H2,(H,23,24)/t18-/m1/s1.
What are the key properties of 4-[[(6R)-4-phenylmethoxycarbonyl-1,4-oxazepan-6-yl]methyl]benzoic acid?
4-[[(6R)-4-phenylmethoxycarbonyl-1,4-oxazepan-6-yl]methyl]benzoic acid has a molecular weight of 369.42 g/mol, XLogP of 3.21, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(6R)-4-phenylmethoxycarbonyl-1,4-oxazepan-6-yl]methyl]benzoic acid is sourced from PubChem (CID 124974025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).