tert-butyl (3S,4S)-4-aminooxane-3-carboxylate

C10H19NO3 — CID 125453608

IUPACtert-butyl (3S,4S)-4-aminooxane-3-carboxylate
SMILESCC(C)(C)OC(=O)[C@@H]1COCC[C@@H]1N
InChIInChI=1S/C10H19NO3/c1-10(2,3)14-9(12)7-6-13-5-4-8(7)11/h7-8H,4-6,11H2,1-3H3/t7-,8+/m1/s1
InChIKeyQISXINKYFFEIDU-SFYZADRCSA-N
MW201.27 g/mol
LogP0.69
Rot. Bonds1

About tert-butyl (3S,4S)-4-aminooxane-3-carboxylate

tert-butyl (3S,4S)-4-aminooxane-3-carboxylate (PubChem CID 125453608) has the molecular formula C10H19NO3 and a molecular weight of 201.27 g/mol. Its IUPAC name is tert-butyl (3S,4S)-4-aminooxane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,4S)-4-aminooxane-3-carboxylate
PubChem CID125453608
Molecular FormulaC10H19NO3
Molecular Weight201.27 g/mol
Exact Mass201.14
IUPAC Nametert-butyl (3S,4S)-4-aminooxane-3-carboxylate
SMILESCC(C)(C)OC(=O)[C@@H]1COCC[C@@H]1N
InChIInChI=1S/C10H19NO3/c1-10(2,3)14-9(12)7-6-13-5-4-8(7)11/h7-8H,4-6,11H2,1-3H3/t7-,8+/m1/s1
InChIKeyQISXINKYFFEIDU-SFYZADRCSA-N
XLogP0.69
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.27
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 4-aminooxolane-3-carboxylate
CID 66239321
methyl (3S,4S)-4-aminooxane-3-carboxylate;hydrochloride
CID 86346362
tert-butyl 4-hydroxyoxolane-3-carboxylate
CID 11412816
tert-butyl (3S,4S)-4-amino-5-oxooxolane-3-carboxylate
CID 67056502
ditert-butyl (1R,3S,4S,6R)-7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate
CID 10924504
1-O-tert-butyl 3-O-methyl 4-aminocyclohexane-1,3-dicarboxylate
CID 71032749
ethyl (3R,4S)-3-aminooxane-4-carboxylate
CID 86709000
tert-butyl (4aR,8aR)-1,2,3,4a,5,7,8,8a-octahydropyrano[3,4-b][1,4]oxazine-2-carboxylate
CID 178195379
tert-butyl 3-oxa-8-azabicyclo[4.3.1]decane-8-carboxylate
CID 91576218
tritert-butyl cyclohexane-1,2,4-tricarboxylate
CID 23444068
ditert-butyl 4-aminopyrrolidine-1,3-dicarboxylate
CID 163359559
ethyl 3-aminooxane-4-carboxylate;hydrochloride
CID 78166325

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,4S)-4-aminooxane-3-carboxylate?
The IUPAC name of tert-butyl (3S,4S)-4-aminooxane-3-carboxylate (CID 125453608) is tert-butyl (3S,4S)-4-aminooxane-3-carboxylate.
What is the SMILES notation for tert-butyl (3S,4S)-4-aminooxane-3-carboxylate?
The canonical SMILES for tert-butyl (3S,4S)-4-aminooxane-3-carboxylate is CC(C)(C)OC(=O)[C@@H]1COCC[C@@H]1N.
What is the InChIKey of tert-butyl (3S,4S)-4-aminooxane-3-carboxylate?
The InChIKey is QISXINKYFFEIDU-SFYZADRCSA-N. The full InChI is InChI=1S/C10H19NO3/c1-10(2,3)14-9(12)7-6-13-5-4-8(7)11/h7-8H,4-6,11H2,1-3H3/t7-,8+/m1/s1.
What are the key properties of tert-butyl (3S,4S)-4-aminooxane-3-carboxylate?
tert-butyl (3S,4S)-4-aminooxane-3-carboxylate has a molecular weight of 201.27 g/mol, XLogP of 0.69, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,4S)-4-aminooxane-3-carboxylate is sourced from PubChem (CID 125453608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).