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

C16H28N4O2 — CID 100620224

IUPACtert-butyl 3-[(1S)-1-[[(1S)-1-(1-methylpyrazol-4-yl)ethyl]amino]ethyl]azetidine-1-carboxylate
SMILESC[C@H](N[C@@H](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/t11-,12-/m0/s1
InChIKeyUQRXVNZTYCMIHT-RYUDHWBXSA-N
MW308.43 g/mol
LogP2.33
Rot. Bonds4

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

tert-butyl 3-[(1S)-1-[[(1S)-1-(1-methylpyrazol-4-yl)ethyl]amino]ethyl]azetidine-1-carboxylate (PubChem CID 100620224) has the molecular formula C16H28N4O2 and a molecular weight of 308.43 g/mol. Its IUPAC name is tert-butyl 3-[(1S)-1-[[(1S)-1-(1-methylpyrazol-4-yl)ethyl]amino]ethyl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(1S)-1-[[(1S)-1-(1-methylpyrazol-4-yl)ethyl]amino]ethyl]azetidine-1-carboxylate
PubChem CID100620224
Molecular FormulaC16H28N4O2
Molecular Weight308.43 g/mol
Exact Mass308.22
IUPAC Nametert-butyl 3-[(1S)-1-[[(1S)-1-(1-methylpyrazol-4-yl)ethyl]amino]ethyl]azetidine-1-carboxylate
SMILESC[C@H](N[C@@H](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/t11-,12-/m0/s1
InChIKeyUQRXVNZTYCMIHT-RYUDHWBXSA-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

Analyze tert-butyl 3-[(1S)-1-[[(1S)-1-(1-methylpyrazol-4-yl)ethyl]amino]ethyl]azetidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 3-[(1R)-1-(propan-2-ylamino)ethyl]azetidine-1-carboxylate
CID 97174928
tert-butyl 4-methyl-4-[[1-(1-methylpyrazol-4-yl)ethylamino]methyl]piperidine-1-carboxylate
CID 86789124
N-[1-(1-methylpyrazol-4-yl)ethyl]-1-(oxan-4-yl)ethanamine
CID 103786000
tert-butyl N-[2-methyl-1-[1-(1-methylpyrazol-4-yl)ethylamino]propan-2-yl]carbamate
CID 103788232
tert-butyl 3-[1-[1-(1,3-thiazol-5-yl)ethylamino]ethyl]piperidine-1-carboxylate
CID 103780304
tert-butyl 4-[2-hydroxy-2-(1-methylpyrazol-4-yl)ethyl]piperazine-1-carboxylate
CID 54595637
N-[1-(1-methylpyrazol-4-yl)ethyl]-1-(oxolan-3-yl)ethanamine
CID 115723445
tert-butyl 3-[1-[1-(1,3-thiazol-4-yl)ethylamino]ethyl]piperidine-1-carboxylate
CID 103881334
2-methoxy-N-[1-(1-methylpyrazol-4-yl)ethyl]acetamide
CID 110470530
tert-butyl 3-(1-chloroethyl)azetidine-1-carboxylate
CID 71633200
tert-butyl 3-[(1R)-1-aminoethyl]azetidine-1-carboxylate
CID 86332880
tert-butyl 3-[1-(propan-2-ylamino)ethyl]piperidine-1-carboxylate
CID 55212997

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(1S)-1-[[(1S)-1-(1-methylpyrazol-4-yl)ethyl]amino]ethyl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[(1S)-1-[[(1S)-1-(1-methylpyrazol-4-yl)ethyl]amino]ethyl]azetidine-1-carboxylate (CID 100620224) is tert-butyl 3-[(1S)-1-[[(1S)-1-(1-methylpyrazol-4-yl)ethyl]amino]ethyl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(1S)-1-[[(1S)-1-(1-methylpyrazol-4-yl)ethyl]amino]ethyl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(1S)-1-[[(1S)-1-(1-methylpyrazol-4-yl)ethyl]amino]ethyl]azetidine-1-carboxylate is C[C@H](N[C@@H](C)C1CN(C(=O)OC(C)(C)C)C1)c1cnn(C)c1.
What is the InChIKey of tert-butyl 3-[(1S)-1-[[(1S)-1-(1-methylpyrazol-4-yl)ethyl]amino]ethyl]azetidine-1-carboxylate?
The InChIKey is UQRXVNZTYCMIHT-RYUDHWBXSA-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/t11-,12-/m0/s1.
What are the key properties of tert-butyl 3-[(1S)-1-[[(1S)-1-(1-methylpyrazol-4-yl)ethyl]amino]ethyl]azetidine-1-carboxylate?
tert-butyl 3-[(1S)-1-[[(1S)-1-(1-methylpyrazol-4-yl)ethyl]amino]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-[(1S)-1-[[(1S)-1-(1-methylpyrazol-4-yl)ethyl]amino]ethyl]azetidine-1-carboxylate is sourced from PubChem (CID 100620224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).