tert-butyl 3-[(R)-(3-aminophenyl)-(4-methyl-1,2,4-triazol-3-yl)methyl]azetidine-1-carboxylate

C18H25N5O2 — CID 171753487

IUPACtert-butyl 3-[(R)-(3-aminophenyl)-(4-methyl-1,2,4-triazol-3-yl)methyl]azetidine-1-carboxylate
SMILESCn1cnnc1[C@@H](c1cccc(N)c1)C1CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C18H25N5O2/c1-18(2,3)25-17(24)23-9-13(10-23)15(16-21-20-11-22(16)4)12-6-5-7-14(19)8-12/h5-8,11,13,15H,9-10,19H2,1-4H3/t15-/m0/s1
InChIKeyBIGMBSUYNINALE-HNNXBMFYSA-N
MW343.43 g/mol
LogP2.40
Rot. Bonds3

About tert-butyl 3-[(R)-(3-aminophenyl)-(4-methyl-1,2,4-triazol-3-yl)methyl]azetidine-1-carboxylate

tert-butyl 3-[(R)-(3-aminophenyl)-(4-methyl-1,2,4-triazol-3-yl)methyl]azetidine-1-carboxylate (PubChem CID 171753487) has the molecular formula C18H25N5O2 and a molecular weight of 343.43 g/mol. Its IUPAC name is tert-butyl 3-[(R)-(3-aminophenyl)-(4-methyl-1,2,4-triazol-3-yl)methyl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(R)-(3-aminophenyl)-(4-methyl-1,2,4-triazol-3-yl)methyl]azetidine-1-carboxylate
PubChem CID171753487
Molecular FormulaC18H25N5O2
Molecular Weight343.43 g/mol
Exact Mass343.20
IUPAC Nametert-butyl 3-[(R)-(3-aminophenyl)-(4-methyl-1,2,4-triazol-3-yl)methyl]azetidine-1-carboxylate
SMILESCn1cnnc1[C@@H](c1cccc(N)c1)C1CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C18H25N5O2/c1-18(2,3)25-17(24)23-9-13(10-23)15(16-21-20-11-22(16)4)12-6-5-7-14(19)8-12/h5-8,11,13,15H,9-10,19H2,1-4H3/t15-/m0/s1
InChIKeyBIGMBSUYNINALE-HNNXBMFYSA-N
XLogP2.40
TPSA86.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-[(4-aminopyrazol-1-yl)-(3-methylphenyl)methyl]azetidine-1-carboxylate
CID 90036757
tert-butyl 3-[(3-aminobenzoyl)amino]azetidine-1-carboxylate
CID 89028394
tert-butyl 3-[(3-chlorophenyl)-iodomethyl]azetidine-1-carboxylate
CID 154662324
tert-butyl (3R)-3-(4-methyl-1,2,4-triazol-3-yl)piperidine-1-carboxylate
CID 124508791
tert-butyl (3S)-3-[(2R)-3-(3-aminophenyl)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]pyrrolidine-1-carboxylate
CID 169108962
tert-butyl (5S)-7-[[2-[3-[(R)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]methyl]-2,7-diazaspiro[4.4]nonane-2-carboxylate
CID 178118820
tert-butyl 3-[(1R)-1-aminoethyl]azetidine-1-carboxylate
CID 86332880
3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)but-3-enyl]aniline
CID 166080188
tert-butyl (3R,4R)-3-amino-4-[3-(difluoromethyl)phenyl]pyrrolidine-1-carboxylate
CID 86337986
tert-butyl 3-(3-hydroxybutan-2-yl)azetidine-1-carboxylate
CID 135396451
tert-butyl 3-[1-(3-chlorophenyl)ethyl]piperidine-1-carboxylate
CID 143486993
tert-butyl (3R)-3-[(R)-(3-chlorophenyl)-hydroxymethyl]piperidine-1-carboxylate
CID 44555022

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(R)-(3-aminophenyl)-(4-methyl-1,2,4-triazol-3-yl)methyl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[(R)-(3-aminophenyl)-(4-methyl-1,2,4-triazol-3-yl)methyl]azetidine-1-carboxylate (CID 171753487) is tert-butyl 3-[(R)-(3-aminophenyl)-(4-methyl-1,2,4-triazol-3-yl)methyl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(R)-(3-aminophenyl)-(4-methyl-1,2,4-triazol-3-yl)methyl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(R)-(3-aminophenyl)-(4-methyl-1,2,4-triazol-3-yl)methyl]azetidine-1-carboxylate is Cn1cnnc1[C@@H](c1cccc(N)c1)C1CN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-[(R)-(3-aminophenyl)-(4-methyl-1,2,4-triazol-3-yl)methyl]azetidine-1-carboxylate?
The InChIKey is BIGMBSUYNINALE-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H25N5O2/c1-18(2,3)25-17(24)23-9-13(10-23)15(16-21-20-11-22(16)4)12-6-5-7-14(19)8-12/h5-8,11,13,15H,9-10,19H2,1-4H3/t15-/m0/s1.
What are the key properties of tert-butyl 3-[(R)-(3-aminophenyl)-(4-methyl-1,2,4-triazol-3-yl)methyl]azetidine-1-carboxylate?
tert-butyl 3-[(R)-(3-aminophenyl)-(4-methyl-1,2,4-triazol-3-yl)methyl]azetidine-1-carboxylate has a molecular weight of 343.43 g/mol, XLogP of 2.40, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(R)-(3-aminophenyl)-(4-methyl-1,2,4-triazol-3-yl)methyl]azetidine-1-carboxylate is sourced from PubChem (CID 171753487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).