benzyl (2R,3S)-2-[[benzyl(ethyl)amino]methyl]-2,3-dimethylazetidine-1-carboxylate

C23H30N2O2 — CID 134504610

IUPACbenzyl (2R,3S)-2-[[benzyl(ethyl)amino]methyl]-2,3-dimethylazetidine-1-carboxylate
SMILESCCN(Cc1ccccc1)C[C@@]1(C)[C@@H](C)CN1C(=O)OCc1ccccc1
InChIInChI=1S/C23H30N2O2/c1-4-24(16-20-11-7-5-8-12-20)18-23(3)19(2)15-25(23)22(26)27-17-21-13-9-6-10-14-21/h5-14,19H,4,15-18H2,1-3H3/t19-,23-/m0/s1
InChIKeyIYRGHRHFHRXVKU-CVDCTZTESA-N
MW366.50 g/mol
LogP4.56
Rot. Bonds7

About benzyl (2R,3S)-2-[[benzyl(ethyl)amino]methyl]-2,3-dimethylazetidine-1-carboxylate

benzyl (2R,3S)-2-[[benzyl(ethyl)amino]methyl]-2,3-dimethylazetidine-1-carboxylate (PubChem CID 134504610) has the molecular formula C23H30N2O2 and a molecular weight of 366.50 g/mol. Its IUPAC name is benzyl (2R,3S)-2-[[benzyl(ethyl)amino]methyl]-2,3-dimethylazetidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2R,3S)-2-[[benzyl(ethyl)amino]methyl]-2,3-dimethylazetidine-1-carboxylate
PubChem CID134504610
Molecular FormulaC23H30N2O2
Molecular Weight366.50 g/mol
Exact Mass366.23
IUPAC Namebenzyl (2R,3S)-2-[[benzyl(ethyl)amino]methyl]-2,3-dimethylazetidine-1-carboxylate
SMILESCCN(Cc1ccccc1)C[C@@]1(C)[C@@H](C)CN1C(=O)OCc1ccccc1
InChIInChI=1S/C23H30N2O2/c1-4-24(16-20-11-7-5-8-12-20)18-23(3)19(2)15-25(23)22(26)27-17-21-13-9-6-10-14-21/h5-14,19H,4,15-18H2,1-3H3/t19-,23-/m0/s1
InChIKeyIYRGHRHFHRXVKU-CVDCTZTESA-N
XLogP4.56
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.50
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2S,3R)-2-(carboxymethyl)-3-methyl-1-phenylmethoxycarbonylazetidine-2-carboxylic acid;(2R,3S)-2-(carboxymethyl)-3-methyl-1-phenylmethoxycarbonylazetidine-2-carboxylic acid
CID 134691754
benzyl (3S,4S)-3-hydroxy-3,4-dimethylpyrrolidine-1-carboxylate
CID 101067345
2-[1-[[benzyl(ethyl)amino]methyl]cyclopropyl]acetic acid
CID 65497581
benzyl 3-methylpyrrolidine-1-carboxylate;ethane
CID 164877739
1-O-benzyl 2-O-methylsulfonyl (2R,3S)-3-methyl-2-(2-methylsulfonyloxyethyl)azetidine-1,2-dicarboxylate
CID 146633490
benzyl 4,4-dimethyl-1,3-oxazolidine-3-carboxylate
CID 110740655
benzyl 3-ethyl-4-methylpyrrolidine-1-carboxylate
CID 70961150
benzyl (2R,6S)-4,4-difluoro-2,6-dimethylpiperidine-1-carboxylate
CID 175946154
benzyl 1-(hydroxymethyl)-2-azabicyclo[2.1.1]hexane-2-carboxylate
CID 11345626
4,4-difluoro-2-methyl-1-phenylmethoxycarbonylpiperidine-2-carboxylate
CID 152747998
benzyl (2R,3S)-3-amino-2-methylazetidine-1-carboxylate
CID 170915415
benzyl 3-phenylmethoxyazetidine-1-carboxylate;ethane
CID 143474656

Frequently Asked Questions

What is the IUPAC name of benzyl (2R,3S)-2-[[benzyl(ethyl)amino]methyl]-2,3-dimethylazetidine-1-carboxylate?
The IUPAC name of benzyl (2R,3S)-2-[[benzyl(ethyl)amino]methyl]-2,3-dimethylazetidine-1-carboxylate (CID 134504610) is benzyl (2R,3S)-2-[[benzyl(ethyl)amino]methyl]-2,3-dimethylazetidine-1-carboxylate.
What is the SMILES notation for benzyl (2R,3S)-2-[[benzyl(ethyl)amino]methyl]-2,3-dimethylazetidine-1-carboxylate?
The canonical SMILES for benzyl (2R,3S)-2-[[benzyl(ethyl)amino]methyl]-2,3-dimethylazetidine-1-carboxylate is CCN(Cc1ccccc1)C[C@@]1(C)[C@@H](C)CN1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2R,3S)-2-[[benzyl(ethyl)amino]methyl]-2,3-dimethylazetidine-1-carboxylate?
The InChIKey is IYRGHRHFHRXVKU-CVDCTZTESA-N. The full InChI is InChI=1S/C23H30N2O2/c1-4-24(16-20-11-7-5-8-12-20)18-23(3)19(2)15-25(23)22(26)27-17-21-13-9-6-10-14-21/h5-14,19H,4,15-18H2,1-3H3/t19-,23-/m0/s1.
What are the key properties of benzyl (2R,3S)-2-[[benzyl(ethyl)amino]methyl]-2,3-dimethylazetidine-1-carboxylate?
benzyl (2R,3S)-2-[[benzyl(ethyl)amino]methyl]-2,3-dimethylazetidine-1-carboxylate has a molecular weight of 366.50 g/mol, XLogP of 4.56, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R,3S)-2-[[benzyl(ethyl)amino]methyl]-2,3-dimethylazetidine-1-carboxylate is sourced from PubChem (CID 134504610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).