benzyl 2-[[(3R,7S)-4-hydroxy-7-methyl-1-(2-oxo-2-phenylmethoxyethyl)-2,3,4,7-tetrahydroazepin-3-yl]amino]acetate

C25H30N2O5 — CID 155190216

IUPACbenzyl 2-[[(3R,7S)-4-hydroxy-7-methyl-1-(2-oxo-2-phenylmethoxyethyl)-2,3,4,7-tetrahydroazepin-3-yl]amino]acetate
SMILESC[C@H]1C=CC(O)[C@H](NCC(=O)OCc2ccccc2)CN1CC(=O)OCc1ccccc1
InChIInChI=1S/C25H30N2O5/c1-19-12-13-23(28)22(26-14-24(29)31-17-20-8-4-2-5-9-20)15-27(19)16-25(30)32-18-21-10-6-3-7-11-21/h2-13,19,22-23,26,28H,14-18H2,1H3/t19-,22+,23?/m0/s1
InChIKeyFZIVTLLORHHGTK-BEUBQONESA-N
MW438.52 g/mol
LogP2.05
Rot. Bonds9

About benzyl 2-[[(3R,7S)-4-hydroxy-7-methyl-1-(2-oxo-2-phenylmethoxyethyl)-2,3,4,7-tetrahydroazepin-3-yl]amino]acetate

benzyl 2-[[(3R,7S)-4-hydroxy-7-methyl-1-(2-oxo-2-phenylmethoxyethyl)-2,3,4,7-tetrahydroazepin-3-yl]amino]acetate (PubChem CID 155190216) has the molecular formula C25H30N2O5 and a molecular weight of 438.52 g/mol. Its IUPAC name is benzyl 2-[[(3R,7S)-4-hydroxy-7-methyl-1-(2-oxo-2-phenylmethoxyethyl)-2,3,4,7-tetrahydroazepin-3-yl]amino]acetate.

Molecular Properties

Compound Namebenzyl 2-[[(3R,7S)-4-hydroxy-7-methyl-1-(2-oxo-2-phenylmethoxyethyl)-2,3,4,7-tetrahydroazepin-3-yl]amino]acetate
PubChem CID155190216
Molecular FormulaC25H30N2O5
Molecular Weight438.52 g/mol
Exact Mass438.22
IUPAC Namebenzyl 2-[[(3R,7S)-4-hydroxy-7-methyl-1-(2-oxo-2-phenylmethoxyethyl)-2,3,4,7-tetrahydroazepin-3-yl]amino]acetate
SMILESC[C@H]1C=CC(O)[C@H](NCC(=O)OCc2ccccc2)CN1CC(=O)OCc1ccccc1
InChIInChI=1S/C25H30N2O5/c1-19-12-13-23(28)22(26-14-24(29)31-17-20-8-4-2-5-9-20)15-27(19)16-25(30)32-18-21-10-6-3-7-11-21/h2-13,19,22-23,26,28H,14-18H2,1H3/t19-,22+,23?/m0/s1
InChIKeyFZIVTLLORHHGTK-BEUBQONESA-N
XLogP2.05
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.52
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze benzyl 2-[[(3R,7S)-4-hydroxy-7-methyl-1-(2-oxo-2-phenylmethoxyethyl)-2,3,4,7-tetrahydroazepin-3-yl]amino]acetate with MolForge

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Related Compounds

tert-butyl (3S,4S)-3-hydroxy-4-[(2-oxo-2-phenylmethoxyethyl)amino]pyrrolidine-1-carboxylate
CID 146382599
benzyl 2-(4-hydroxy-2-methylpiperidin-1-yl)acetate
CID 167142775
benzyl 2-(piperidin-4-ylamino)acetate
CID 19853378
benzyl 2-(azetidin-1-yl)acetate
CID 140980014
2-[4-(2-oxo-2-phenylmethoxyethyl)-7,10-bis(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 121480439
benzyl 2-[4-(2-oxo-2-phenylmethoxyethyl)-1,4-diazepan-1-yl]acetate
CID 101385594
benzyl 2-[3-(hydroxymethyl)azetidin-1-yl]acetate
CID 121105844
benzyl (3S,4S,7S)-3,4,7-trimethyl-2,3,4,7-tetrahydroazepine-1-carboxylate
CID 158629836
benzyl 2-(cyclopropanecarbonylamino)acetate
CID 26878245
ethyl (2S)-1-(2-oxo-2-phenylmethoxyethyl)pyrrolidine-2-carboxylate
CID 138628046
[2-(sulfinatoamino)acetyl]oxymethylbenzene
CID 57164344
2-[6-tert-butyl-4,7-bis(carboxymethyl)-10-(2-oxo-2-phenylmethoxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 91369234

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[[(3R,7S)-4-hydroxy-7-methyl-1-(2-oxo-2-phenylmethoxyethyl)-2,3,4,7-tetrahydroazepin-3-yl]amino]acetate?
The IUPAC name of benzyl 2-[[(3R,7S)-4-hydroxy-7-methyl-1-(2-oxo-2-phenylmethoxyethyl)-2,3,4,7-tetrahydroazepin-3-yl]amino]acetate (CID 155190216) is benzyl 2-[[(3R,7S)-4-hydroxy-7-methyl-1-(2-oxo-2-phenylmethoxyethyl)-2,3,4,7-tetrahydroazepin-3-yl]amino]acetate.
What is the SMILES notation for benzyl 2-[[(3R,7S)-4-hydroxy-7-methyl-1-(2-oxo-2-phenylmethoxyethyl)-2,3,4,7-tetrahydroazepin-3-yl]amino]acetate?
The canonical SMILES for benzyl 2-[[(3R,7S)-4-hydroxy-7-methyl-1-(2-oxo-2-phenylmethoxyethyl)-2,3,4,7-tetrahydroazepin-3-yl]amino]acetate is C[C@H]1C=CC(O)[C@H](NCC(=O)OCc2ccccc2)CN1CC(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-[[(3R,7S)-4-hydroxy-7-methyl-1-(2-oxo-2-phenylmethoxyethyl)-2,3,4,7-tetrahydroazepin-3-yl]amino]acetate?
The InChIKey is FZIVTLLORHHGTK-BEUBQONESA-N. The full InChI is InChI=1S/C25H30N2O5/c1-19-12-13-23(28)22(26-14-24(29)31-17-20-8-4-2-5-9-20)15-27(19)16-25(30)32-18-21-10-6-3-7-11-21/h2-13,19,22-23,26,28H,14-18H2,1H3/t19-,22+,23?/m0/s1.
What are the key properties of benzyl 2-[[(3R,7S)-4-hydroxy-7-methyl-1-(2-oxo-2-phenylmethoxyethyl)-2,3,4,7-tetrahydroazepin-3-yl]amino]acetate?
benzyl 2-[[(3R,7S)-4-hydroxy-7-methyl-1-(2-oxo-2-phenylmethoxyethyl)-2,3,4,7-tetrahydroazepin-3-yl]amino]acetate has a molecular weight of 438.52 g/mol, XLogP of 2.05, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[[(3R,7S)-4-hydroxy-7-methyl-1-(2-oxo-2-phenylmethoxyethyl)-2,3,4,7-tetrahydroazepin-3-yl]amino]acetate is sourced from PubChem (CID 155190216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).