tert-butyl N-methyl-N-[2-[[(1S)-1-[1-(oxetan-3-yl)triazol-4-yl]ethyl]amino]ethyl]carbamate

C15H27N5O3 — CID 164638533

IUPACtert-butyl N-methyl-N-[2-[[(1S)-1-[1-(oxetan-3-yl)triazol-4-yl]ethyl]amino]ethyl]carbamate
SMILESC[C@H](NCCN(C)C(=O)OC(C)(C)C)c1cn(C2COC2)nn1
InChIInChI=1S/C15H27N5O3/c1-11(13-8-20(18-17-13)12-9-22-10-12)16-6-7-19(5)14(21)23-15(2,3)4/h8,11-12,16H,6-7,9-10H2,1-5H3/t11-/m0/s1
InChIKeyMSCYMARGAWNAOU-NSHDSACASA-N
MW325.41 g/mol
LogP1.37
Rot. Bonds6

About tert-butyl N-methyl-N-[2-[[(1S)-1-[1-(oxetan-3-yl)triazol-4-yl]ethyl]amino]ethyl]carbamate

tert-butyl N-methyl-N-[2-[[(1S)-1-[1-(oxetan-3-yl)triazol-4-yl]ethyl]amino]ethyl]carbamate (PubChem CID 164638533) has the molecular formula C15H27N5O3 and a molecular weight of 325.41 g/mol. Its IUPAC name is tert-butyl N-methyl-N-[2-[[(1S)-1-[1-(oxetan-3-yl)triazol-4-yl]ethyl]amino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-methyl-N-[2-[[(1S)-1-[1-(oxetan-3-yl)triazol-4-yl]ethyl]amino]ethyl]carbamate
PubChem CID164638533
Molecular FormulaC15H27N5O3
Molecular Weight325.41 g/mol
Exact Mass325.21
IUPAC Nametert-butyl N-methyl-N-[2-[[(1S)-1-[1-(oxetan-3-yl)triazol-4-yl]ethyl]amino]ethyl]carbamate
SMILESC[C@H](NCCN(C)C(=O)OC(C)(C)C)c1cn(C2COC2)nn1
InChIInChI=1S/C15H27N5O3/c1-11(13-8-20(18-17-13)12-9-22-10-12)16-6-7-19(5)14(21)23-15(2,3)4/h8,11-12,16H,6-7,9-10H2,1-5H3/t11-/m0/s1
InChIKeyMSCYMARGAWNAOU-NSHDSACASA-N
XLogP1.37
TPSA81.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-methyl-N-[2-[[(1S)-1-[1-(oxetan-3-yl)triazol-4-yl]ethyl]amino]ethyl]carbamate?
The IUPAC name of tert-butyl N-methyl-N-[2-[[(1S)-1-[1-(oxetan-3-yl)triazol-4-yl]ethyl]amino]ethyl]carbamate (CID 164638533) is tert-butyl N-methyl-N-[2-[[(1S)-1-[1-(oxetan-3-yl)triazol-4-yl]ethyl]amino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-methyl-N-[2-[[(1S)-1-[1-(oxetan-3-yl)triazol-4-yl]ethyl]amino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-methyl-N-[2-[[(1S)-1-[1-(oxetan-3-yl)triazol-4-yl]ethyl]amino]ethyl]carbamate is C[C@H](NCCN(C)C(=O)OC(C)(C)C)c1cn(C2COC2)nn1.
What is the InChIKey of tert-butyl N-methyl-N-[2-[[(1S)-1-[1-(oxetan-3-yl)triazol-4-yl]ethyl]amino]ethyl]carbamate?
The InChIKey is MSCYMARGAWNAOU-NSHDSACASA-N. The full InChI is InChI=1S/C15H27N5O3/c1-11(13-8-20(18-17-13)12-9-22-10-12)16-6-7-19(5)14(21)23-15(2,3)4/h8,11-12,16H,6-7,9-10H2,1-5H3/t11-/m0/s1.
What are the key properties of tert-butyl N-methyl-N-[2-[[(1S)-1-[1-(oxetan-3-yl)triazol-4-yl]ethyl]amino]ethyl]carbamate?
tert-butyl N-methyl-N-[2-[[(1S)-1-[1-(oxetan-3-yl)triazol-4-yl]ethyl]amino]ethyl]carbamate has a molecular weight of 325.41 g/mol, XLogP of 1.37, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-methyl-N-[2-[[(1S)-1-[1-(oxetan-3-yl)triazol-4-yl]ethyl]amino]ethyl]carbamate is sourced from PubChem (CID 164638533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).