tert-butyl 3-(aminomethyl)-3-(phenylmethoxymethyl)azetidine-1-carboxylate

C17H26N2O3 — CID 178200596

IUPACtert-butyl 3-(aminomethyl)-3-(phenylmethoxymethyl)azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(CN)(COCc2ccccc2)C1
InChIInChI=1S/C17H26N2O3/c1-16(2,3)22-15(20)19-11-17(10-18,12-19)13-21-9-14-7-5-4-6-8-14/h4-8H,9-13,18H2,1-3H3
InChIKeyCKBIWKOHFYOGMN-UHFFFAOYSA-N
MW306.41 g/mol
LogP2.40
Rot. Bonds5

About tert-butyl 3-(aminomethyl)-3-(phenylmethoxymethyl)azetidine-1-carboxylate

tert-butyl 3-(aminomethyl)-3-(phenylmethoxymethyl)azetidine-1-carboxylate (PubChem CID 178200596) has the molecular formula C17H26N2O3 and a molecular weight of 306.41 g/mol. Its IUPAC name is tert-butyl 3-(aminomethyl)-3-(phenylmethoxymethyl)azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(aminomethyl)-3-(phenylmethoxymethyl)azetidine-1-carboxylate
PubChem CID178200596
Molecular FormulaC17H26N2O3
Molecular Weight306.41 g/mol
Exact Mass306.19
IUPAC Nametert-butyl 3-(aminomethyl)-3-(phenylmethoxymethyl)azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(CN)(COCc2ccccc2)C1
InChIInChI=1S/C17H26N2O3/c1-16(2,3)22-15(20)19-11-17(10-18,12-19)13-21-9-14-7-5-4-6-8-14/h4-8H,9-13,18H2,1-3H3
InChIKeyCKBIWKOHFYOGMN-UHFFFAOYSA-N
XLogP2.40
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(phenylmethoxymethyl)azetidine-3-carboxylic acid
CID 130942511
azane;(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(phenylmethoxymethyl)pyrrolidine-3-carboxylic acid
CID 135322720
tert-butyl 3-formyl-3-phenylmethoxyazetidine-1-carboxylate
CID 115052850
tert-butyl 4-methoxy-4-(phenylmethoxymethyl)piperidine-1-carboxylate
CID 71268626
tert-butyl (3R)-3-formyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboxylate
CID 166506659
tert-butyl 3-hydroxy-3-(6-phenylmethoxyhexyl)azetidine-1-carboxylate
CID 134481465
6-O-benzyl 2-O-tert-butyl 8-fluoro-8-(hydroxymethyl)-2,6-diazaspiro[3.4]octane-2,6-dicarboxylate
CID 155893237
(5S)-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-7-phenylmethoxycarbonyl-2,7-diazaspiro[3.4]octane-5-carboxylic acid
CID 155893633
1-O-tert-butyl 3-O-methyl 3-(phenylmethoxymethyl)pyrrolidine-1,3-dicarboxylate
CID 135322814
1-O,4-O-ditert-butyl 2-O-methyl 2-(phenylmethoxymethyl)piperazine-1,2,4-tricarboxylate
CID 118358792
tert-butyl 5-(phenylmethoxymethyl)-1,3-dihydroisoindole-2-carboxylate
CID 24766823
2-[3-(benzylamino)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetic acid
CID 103082296

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(aminomethyl)-3-(phenylmethoxymethyl)azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(aminomethyl)-3-(phenylmethoxymethyl)azetidine-1-carboxylate (CID 178200596) is tert-butyl 3-(aminomethyl)-3-(phenylmethoxymethyl)azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(aminomethyl)-3-(phenylmethoxymethyl)azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(aminomethyl)-3-(phenylmethoxymethyl)azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(CN)(COCc2ccccc2)C1.
What is the InChIKey of tert-butyl 3-(aminomethyl)-3-(phenylmethoxymethyl)azetidine-1-carboxylate?
The InChIKey is CKBIWKOHFYOGMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O3/c1-16(2,3)22-15(20)19-11-17(10-18,12-19)13-21-9-14-7-5-4-6-8-14/h4-8H,9-13,18H2,1-3H3.
What are the key properties of tert-butyl 3-(aminomethyl)-3-(phenylmethoxymethyl)azetidine-1-carboxylate?
tert-butyl 3-(aminomethyl)-3-(phenylmethoxymethyl)azetidine-1-carboxylate has a molecular weight of 306.41 g/mol, XLogP of 2.40, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(aminomethyl)-3-(phenylmethoxymethyl)azetidine-1-carboxylate is sourced from PubChem (CID 178200596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).