tert-butyl (3R,4R)-3-(1,4-diazepan-1-yl)-4-hydroxypyrrolidine-1-carboxylate

C14H27N3O3 — CID 126846397

IUPACtert-butyl (3R,4R)-3-(1,4-diazepan-1-yl)-4-hydroxypyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](O)[C@H](N2CCCNCC2)C1
InChIInChI=1S/C14H27N3O3/c1-14(2,3)20-13(19)17-9-11(12(18)10-17)16-7-4-5-15-6-8-16/h11-12,15,18H,4-10H2,1-3H3/t11-,12-/m1/s1
InChIKeyDKZHBTKMFYQWIQ-VXGBXAGGSA-N
MW285.39 g/mol
LogP0.26
Rot. Bonds1

About tert-butyl (3R,4R)-3-(1,4-diazepan-1-yl)-4-hydroxypyrrolidine-1-carboxylate

tert-butyl (3R,4R)-3-(1,4-diazepan-1-yl)-4-hydroxypyrrolidine-1-carboxylate (PubChem CID 126846397) has the molecular formula C14H27N3O3 and a molecular weight of 285.39 g/mol. Its IUPAC name is tert-butyl (3R,4R)-3-(1,4-diazepan-1-yl)-4-hydroxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R,4R)-3-(1,4-diazepan-1-yl)-4-hydroxypyrrolidine-1-carboxylate
PubChem CID126846397
Molecular FormulaC14H27N3O3
Molecular Weight285.39 g/mol
Exact Mass285.21
IUPAC Nametert-butyl (3R,4R)-3-(1,4-diazepan-1-yl)-4-hydroxypyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](O)[C@H](N2CCCNCC2)C1
InChIInChI=1S/C14H27N3O3/c1-14(2,3)20-13(19)17-9-11(12(18)10-17)16-7-4-5-15-6-8-16/h11-12,15,18H,4-10H2,1-3H3/t11-,12-/m1/s1
InChIKeyDKZHBTKMFYQWIQ-VXGBXAGGSA-N
XLogP0.26
TPSA65.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.39
LogP ≤ 50.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze tert-butyl (3R,4R)-3-(1,4-diazepan-1-yl)-4-hydroxypyrrolidine-1-carboxylate 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

tert-butyl (3R,4R)-3-(3-fluoroazetidin-1-yl)-4-hydroxypyrrolidine-1-carboxylate
CID 126846452
tert-butyl (3R,4R)-3,4-dihydroxypyrrolidine-1-carboxylate
CID 54062816
tert-butyl 3-piperazin-1-ylpyrrolidine-1-carboxylate
CID 53216205
tert-butyl 1,4-diazocane-1-carboxylate
CID 57366413
tert-butyl (3R,4R)-3-(1,3-dihydroisoindol-2-yl)-4-hydroxypyrrolidine-1-carboxylate
CID 126846450
tert-butyl (3R,4R,5R,6S)-3,4,5,6-tetrahydroxyazepane-1-carboxylate
CID 139845782
tert-butyl 1,4,7,10-tetrazacyclododecane-1-carboxylate
CID 57428961
tert-butyl piperazine-1-carboxylate;methane
CID 174471990
tert-butyl 3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypyrrolidine-1-carboxylate
CID 67537517
tert-butyl 4-piperazin-1-ylpiperidine-1-carboxylate;dihydrochloride
CID 68579096
tert-butyl 4-(2-hydroxycyclopentyl)piperazine-1-carboxylate
CID 82123805
tert-butyl 4-(2-hydroxycyclohexyl)-1,4-diazepane-1-carboxylate
CID 115772291

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,4R)-3-(1,4-diazepan-1-yl)-4-hydroxypyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3R,4R)-3-(1,4-diazepan-1-yl)-4-hydroxypyrrolidine-1-carboxylate (CID 126846397) is tert-butyl (3R,4R)-3-(1,4-diazepan-1-yl)-4-hydroxypyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R,4R)-3-(1,4-diazepan-1-yl)-4-hydroxypyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R,4R)-3-(1,4-diazepan-1-yl)-4-hydroxypyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@@H](O)[C@H](N2CCCNCC2)C1.
What is the InChIKey of tert-butyl (3R,4R)-3-(1,4-diazepan-1-yl)-4-hydroxypyrrolidine-1-carboxylate?
The InChIKey is DKZHBTKMFYQWIQ-VXGBXAGGSA-N. The full InChI is InChI=1S/C14H27N3O3/c1-14(2,3)20-13(19)17-9-11(12(18)10-17)16-7-4-5-15-6-8-16/h11-12,15,18H,4-10H2,1-3H3/t11-,12-/m1/s1.
What are the key properties of tert-butyl (3R,4R)-3-(1,4-diazepan-1-yl)-4-hydroxypyrrolidine-1-carboxylate?
tert-butyl (3R,4R)-3-(1,4-diazepan-1-yl)-4-hydroxypyrrolidine-1-carboxylate has a molecular weight of 285.39 g/mol, XLogP of 0.26, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,4R)-3-(1,4-diazepan-1-yl)-4-hydroxypyrrolidine-1-carboxylate is sourced from PubChem (CID 126846397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).