[(2S,5R)-5-(aminomethyl)oxolan-2-yl]-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone

C13H22F3N3O2 — CID 120797796

IUPAC[(2S,5R)-5-(aminomethyl)oxolan-2-yl]-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone
SMILESNC[C@H]1CC[C@@H](C(=O)N2CCCN(CC(F)(F)F)CC2)O1
InChIInChI=1S/C13H22F3N3O2/c14-13(15,16)9-18-4-1-5-19(7-6-18)12(20)11-3-2-10(8-17)21-11/h10-11H,1-9,17H2/t10-,11+/m1/s1
InChIKeyDPRJMPWIYDQOGO-MNOVXSKESA-N
MW309.33 g/mol
LogP0.59
Rot. Bonds3

About [(2S,5R)-5-(aminomethyl)oxolan-2-yl]-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone

[(2S,5R)-5-(aminomethyl)oxolan-2-yl]-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone (PubChem CID 120797796) has the molecular formula C13H22F3N3O2 and a molecular weight of 309.33 g/mol. Its IUPAC name is [(2S,5R)-5-(aminomethyl)oxolan-2-yl]-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name[(2S,5R)-5-(aminomethyl)oxolan-2-yl]-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone
PubChem CID120797796
Molecular FormulaC13H22F3N3O2
Molecular Weight309.33 g/mol
Exact Mass309.17
IUPAC Name[(2S,5R)-5-(aminomethyl)oxolan-2-yl]-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone
SMILESNC[C@H]1CC[C@@H](C(=O)N2CCCN(CC(F)(F)F)CC2)O1
InChIInChI=1S/C13H22F3N3O2/c14-13(15,16)9-18-4-1-5-19(7-6-18)12(20)11-3-2-10(8-17)21-11/h10-11H,1-9,17H2/t10-,11+/m1/s1
InChIKeyDPRJMPWIYDQOGO-MNOVXSKESA-N
XLogP0.59
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.33
LogP ≤ 50.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(2S,5R)-5-(aminomethyl)oxolan-2-yl]-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2S,5R)-5-(aminomethyl)oxolan-2-yl]-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone
CID 120797434
2-[4-[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone
CID 120797158
(2R,5S)-5-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]oxolane-2-carboxylic acid
CID 102944525
2-[4-[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]piperazin-1-yl]-1-piperidin-1-ylethanone
CID 120797366
[4-[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]piperazin-1-yl]-cyclohexylmethanone
CID 120790356
cyclobutyl-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone
CID 78870570
[(2S,5R)-5-(aminomethyl)oxolan-2-yl]-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methanone;dihydrochloride
CID 120801503
[4-[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]piperazin-1-yl]-(oxolan-2-yl)methanone;hydrochloride
CID 120783849
[(2S,5R)-5-(aminomethyl)oxolan-2-yl]-[4-(oxan-4-ylmethyl)piperazin-1-yl]methanone
CID 120800570
[1-[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]piperidin-3-yl]-pyrrolidin-1-ylmethanone;hydrochloride
CID 120793203
1-[4-[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]piperazin-1-yl]-2-cyclohexylethanone
CID 120791454
2-[4-[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]piperazin-1-yl]-N,N-diethylacetamide
CID 120797382

Frequently Asked Questions

What is the IUPAC name of [(2S,5R)-5-(aminomethyl)oxolan-2-yl]-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone?
The IUPAC name of [(2S,5R)-5-(aminomethyl)oxolan-2-yl]-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone (CID 120797796) is [(2S,5R)-5-(aminomethyl)oxolan-2-yl]-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for [(2S,5R)-5-(aminomethyl)oxolan-2-yl]-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone?
The canonical SMILES for [(2S,5R)-5-(aminomethyl)oxolan-2-yl]-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone is NC[C@H]1CC[C@@H](C(=O)N2CCCN(CC(F)(F)F)CC2)O1.
What is the InChIKey of [(2S,5R)-5-(aminomethyl)oxolan-2-yl]-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone?
The InChIKey is DPRJMPWIYDQOGO-MNOVXSKESA-N. The full InChI is InChI=1S/C13H22F3N3O2/c14-13(15,16)9-18-4-1-5-19(7-6-18)12(20)11-3-2-10(8-17)21-11/h10-11H,1-9,17H2/t10-,11+/m1/s1.
What are the key properties of [(2S,5R)-5-(aminomethyl)oxolan-2-yl]-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone?
[(2S,5R)-5-(aminomethyl)oxolan-2-yl]-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone has a molecular weight of 309.33 g/mol, XLogP of 0.59, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5R)-5-(aminomethyl)oxolan-2-yl]-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 120797796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).