tert-butyl 3-[1-[1-(1-methylpyrazol-4-yl)ethylamino]ethyl]azetidine-1-carboxylate

C16H28N4O2 — CID 119040734

IUPACtert-butyl 3-[1-[1-(1-methylpyrazol-4-yl)ethylamino]ethyl]azetidine-1-carboxylate
SMILESCC(NC(C)C1CN(C(=O)OC(C)(C)C)C1)c1cnn(C)c1
InChIInChI=1S/C16H28N4O2/c1-11(13-7-17-19(6)8-13)18-12(2)14-9-20(10-14)15(21)22-16(3,4)5/h7-8,11-12,14,18H,9-10H2,1-6H3
InChIKeyUQRXVNZTYCMIHT-UHFFFAOYSA-N
MW308.43 g/mol
LogP2.33
Rot. Bonds4

About tert-butyl 3-[1-[1-(1-methylpyrazol-4-yl)ethylamino]ethyl]azetidine-1-carboxylate

tert-butyl 3-[1-[1-(1-methylpyrazol-4-yl)ethylamino]ethyl]azetidine-1-carboxylate (PubChem CID 119040734) has the molecular formula C16H28N4O2 and a molecular weight of 308.43 g/mol. Its IUPAC name is tert-butyl 3-[1-[1-(1-methylpyrazol-4-yl)ethylamino]ethyl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[1-[1-(1-methylpyrazol-4-yl)ethylamino]ethyl]azetidine-1-carboxylate
PubChem CID119040734
Molecular FormulaC16H28N4O2
Molecular Weight308.43 g/mol
Exact Mass308.22
IUPAC Nametert-butyl 3-[1-[1-(1-methylpyrazol-4-yl)ethylamino]ethyl]azetidine-1-carboxylate
SMILESCC(NC(C)C1CN(C(=O)OC(C)(C)C)C1)c1cnn(C)c1
InChIInChI=1S/C16H28N4O2/c1-11(13-7-17-19(6)8-13)18-12(2)14-9-20(10-14)15(21)22-16(3,4)5/h7-8,11-12,14,18H,9-10H2,1-6H3
InChIKeyUQRXVNZTYCMIHT-UHFFFAOYSA-N
XLogP2.33
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.43
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Tert-butyl 4-[(1-tert-butylpyrazol-4-yl)methylamino]piperidine-1-carboxylate
CID 56827321
tert-butyl N-[2-amino-2-(1-methyl-1H-pyrazol-4-yl)ethyl]carbamate
CID 165832915
tert-butyl 3-(1-methyl-1H-pyrazol-4-yl)piperazine-1-carboxylate
CID 75422429
tert-butyl N-methyl-N-[(1R)-1-(1-methylpyrazol-4-yl)-2-oxo-2-[[2-oxo-2-(propylamino)ethyl]-propylamino]ethyl]carbamate
CID 99787124
tert-butyl N-[3-[4-(trifluoromethyl)pyrazol-1-yl]cyclobutyl]carbamate
CID 166007408
Tert-butyl 3-(5-fluoro-1-methylpyrazol-4-yl)azetidine-1-carboxylate
CID 168981855
tert-butyl N-[3-[[3-(difluoromethyl)-1-methylpyrazol-4-yl]methyl-methylamino]propyl]carbamate
CID 86796783
tert-butyl N-[3-[1-(1-ethylpyrazol-4-yl)ethylamino]-2,2-difluoropropyl]carbamate
CID 104955560
tert-butyl N-[2,2-difluoro-3-[1-(1-methylpyrazol-4-yl)ethylamino]propyl]carbamate
CID 104955576
tert-butyl 3-(4-methyl-1H-pyrazol-1-yl)azetidine-1-carboxylate
CID 54594055
tert-Butyl (3S)-3-[(4-methyl-1H-pyrazol-1-yl)methyl]piperazine-1-carboxylate
CID 57743999
methyl N-[2-[1-(1-methylpyrazol-4-yl)ethylamino]ethyl]carbamate
CID 57957443

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[1-[1-(1-methylpyrazol-4-yl)ethylamino]ethyl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[1-[1-(1-methylpyrazol-4-yl)ethylamino]ethyl]azetidine-1-carboxylate (CID 119040734) is tert-butyl 3-[1-[1-(1-methylpyrazol-4-yl)ethylamino]ethyl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[1-[1-(1-methylpyrazol-4-yl)ethylamino]ethyl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[1-[1-(1-methylpyrazol-4-yl)ethylamino]ethyl]azetidine-1-carboxylate is CC(NC(C)C1CN(C(=O)OC(C)(C)C)C1)c1cnn(C)c1.
What is the InChIKey of tert-butyl 3-[1-[1-(1-methylpyrazol-4-yl)ethylamino]ethyl]azetidine-1-carboxylate?
The InChIKey is UQRXVNZTYCMIHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N4O2/c1-11(13-7-17-19(6)8-13)18-12(2)14-9-20(10-14)15(21)22-16(3,4)5/h7-8,11-12,14,18H,9-10H2,1-6H3.
What are the key properties of tert-butyl 3-[1-[1-(1-methylpyrazol-4-yl)ethylamino]ethyl]azetidine-1-carboxylate?
tert-butyl 3-[1-[1-(1-methylpyrazol-4-yl)ethylamino]ethyl]azetidine-1-carboxylate has a molecular weight of 308.43 g/mol, XLogP of 2.33, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[1-[1-(1-methylpyrazol-4-yl)ethylamino]ethyl]azetidine-1-carboxylate is sourced from PubChem (CID 119040734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).