tert-butyl 3-[[(R)-(5-methyl-1H-1,2,4-triazol-3-yl)-phenylmethyl]amino]azetidine-1-carboxylate

C18H25N5O2 — CID 99789131

IUPACtert-butyl 3-[[(R)-(5-methyl-1H-1,2,4-triazol-3-yl)-phenylmethyl]amino]azetidine-1-carboxylate
SMILESCc1nc([C@H](NC2CN(C(=O)OC(C)(C)C)C2)c2ccccc2)n[nH]1
InChIInChI=1S/C18H25N5O2/c1-12-19-16(22-21-12)15(13-8-6-5-7-9-13)20-14-10-23(11-14)17(24)25-18(2,3)4/h5-9,14-15,20H,10-11H2,1-4H3,(H,19,21,22)/t15-/m1/s1
InChIKeyMJAUCNUUWDRILY-OAHLLOKOSA-N
MW343.43 g/mol
LogP2.41
Rot. Bonds4

About tert-butyl 3-[[(R)-(5-methyl-1H-1,2,4-triazol-3-yl)-phenylmethyl]amino]azetidine-1-carboxylate

tert-butyl 3-[[(R)-(5-methyl-1H-1,2,4-triazol-3-yl)-phenylmethyl]amino]azetidine-1-carboxylate (PubChem CID 99789131) has the molecular formula C18H25N5O2 and a molecular weight of 343.43 g/mol. Its IUPAC name is tert-butyl 3-[[(R)-(5-methyl-1H-1,2,4-triazol-3-yl)-phenylmethyl]amino]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[(R)-(5-methyl-1H-1,2,4-triazol-3-yl)-phenylmethyl]amino]azetidine-1-carboxylate
PubChem CID99789131
Molecular FormulaC18H25N5O2
Molecular Weight343.43 g/mol
Exact Mass343.20
IUPAC Nametert-butyl 3-[[(R)-(5-methyl-1H-1,2,4-triazol-3-yl)-phenylmethyl]amino]azetidine-1-carboxylate
SMILESCc1nc([C@H](NC2CN(C(=O)OC(C)(C)C)C2)c2ccccc2)n[nH]1
InChIInChI=1S/C18H25N5O2/c1-12-19-16(22-21-12)15(13-8-6-5-7-9-13)20-14-10-23(11-14)17(24)25-18(2,3)4/h5-9,14-15,20H,10-11H2,1-4H3,(H,19,21,22)/t15-/m1/s1
InChIKeyMJAUCNUUWDRILY-OAHLLOKOSA-N
XLogP2.41
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze tert-butyl 3-[[(R)-(5-methyl-1H-1,2,4-triazol-3-yl)-phenylmethyl]amino]azetidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 3-[[(1R)-2-hydroxy-1-phenylethyl]amino]azetidine-1-carboxylate
CID 102672525
tert-butyl 3-(1-phenylpropylamino)azetidine-1-carboxylate
CID 63303236
1-(2,2-dimethylpropanoyl)-N-[(5-methyl-1H-1,2,4-triazol-3-yl)-phenylmethyl]piperidine-3-carboxamide
CID 56520429
tert-butyl 3-[[(1S)-1-pyridin-4-ylethyl]amino]azetidine-1-carboxylate
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tert-butyl (3R)-3-(1-phenylethylamino)piperidine-1-carboxylate
CID 174899378
tert-butyl 3-[(3,5-dimethyl-1H-pyrazole-4-carbonyl)amino]azetidine-1-carboxylate
CID 156745627
tert-butyl 3-[1-(2-fluorophenyl)ethylamino]azetidine-1-carboxylate
CID 63302812
1,5-dimethyl-N-[(S)-(5-methyl-1H-1,2,4-triazol-3-yl)-phenylmethyl]pyrrole-2-carboxamide
CID 95334382
4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]amino]benzoic acid
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tert-butyl 3-(phenylmethoxyamino)azetidine-1-carboxylate
CID 82709692
tert-butyl 3-(2-ethylsulfanylanilino)azetidine-1-carboxylate
CID 63302854
tert-butyl 3-[[(3R)-5-phenylpent-1-en-3-yl]amino]azetidine-1-carboxylate
CID 134961092

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[(R)-(5-methyl-1H-1,2,4-triazol-3-yl)-phenylmethyl]amino]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[(R)-(5-methyl-1H-1,2,4-triazol-3-yl)-phenylmethyl]amino]azetidine-1-carboxylate (CID 99789131) is tert-butyl 3-[[(R)-(5-methyl-1H-1,2,4-triazol-3-yl)-phenylmethyl]amino]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[(R)-(5-methyl-1H-1,2,4-triazol-3-yl)-phenylmethyl]amino]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[(R)-(5-methyl-1H-1,2,4-triazol-3-yl)-phenylmethyl]amino]azetidine-1-carboxylate is Cc1nc([C@H](NC2CN(C(=O)OC(C)(C)C)C2)c2ccccc2)n[nH]1.
What is the InChIKey of tert-butyl 3-[[(R)-(5-methyl-1H-1,2,4-triazol-3-yl)-phenylmethyl]amino]azetidine-1-carboxylate?
The InChIKey is MJAUCNUUWDRILY-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H25N5O2/c1-12-19-16(22-21-12)15(13-8-6-5-7-9-13)20-14-10-23(11-14)17(24)25-18(2,3)4/h5-9,14-15,20H,10-11H2,1-4H3,(H,19,21,22)/t15-/m1/s1.
What are the key properties of tert-butyl 3-[[(R)-(5-methyl-1H-1,2,4-triazol-3-yl)-phenylmethyl]amino]azetidine-1-carboxylate?
tert-butyl 3-[[(R)-(5-methyl-1H-1,2,4-triazol-3-yl)-phenylmethyl]amino]azetidine-1-carboxylate has a molecular weight of 343.43 g/mol, XLogP of 2.41, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[(R)-(5-methyl-1H-1,2,4-triazol-3-yl)-phenylmethyl]amino]azetidine-1-carboxylate is sourced from PubChem (CID 99789131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).