tert-butyl 4-(2-amino-3-hydroxypropyl)piperidine-1-carboxylate;tert-butyl 3-(hydroxymethyl)azetidine-1-carboxylate

C22H43N3O6 — CID 166756850

IUPACtert-butyl 4-(2-amino-3-hydroxypropyl)piperidine-1-carboxylate;tert-butyl 3-(hydroxymethyl)azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(CO)C1.CC(C)(C)OC(=O)N1CCC(CC(N)CO)CC1
InChIInChI=1S/C13H26N2O3.C9H17NO3/c1-13(2,3)18-12(17)15-6-4-10(5-7-15)8-11(14)9-16;1-9(2,3)13-8(12)10-4-7(5-10)6-11/h10-11,16H,4-9,14H2,1-3H3;7,11H,4-6H2,1-3H3
InChIKeyRWVQSTCWPZWPCB-UHFFFAOYSA-N
MW445.60 g/mol
LogP2.19
Rot. Bonds4

About tert-butyl 4-(2-amino-3-hydroxypropyl)piperidine-1-carboxylate;tert-butyl 3-(hydroxymethyl)azetidine-1-carboxylate

tert-butyl 4-(2-amino-3-hydroxypropyl)piperidine-1-carboxylate;tert-butyl 3-(hydroxymethyl)azetidine-1-carboxylate (PubChem CID 166756850) has the molecular formula C22H43N3O6 and a molecular weight of 445.60 g/mol. Its IUPAC name is tert-butyl 4-(2-amino-3-hydroxypropyl)piperidine-1-carboxylate;tert-butyl 3-(hydroxymethyl)azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(2-amino-3-hydroxypropyl)piperidine-1-carboxylate;tert-butyl 3-(hydroxymethyl)azetidine-1-carboxylate
PubChem CID166756850
Molecular FormulaC22H43N3O6
Molecular Weight445.60 g/mol
Exact Mass445.32
IUPAC Nametert-butyl 4-(2-amino-3-hydroxypropyl)piperidine-1-carboxylate;tert-butyl 3-(hydroxymethyl)azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(CO)C1.CC(C)(C)OC(=O)N1CCC(CC(N)CO)CC1
InChIInChI=1S/C13H26N2O3.C9H17NO3/c1-13(2,3)18-12(17)15-6-4-10(5-7-15)8-11(14)9-16;1-9(2,3)13-8(12)10-4-7(5-10)6-11/h10-11,16H,4-9,14H2,1-3H3;7,11H,4-6H2,1-3H3
InChIKeyRWVQSTCWPZWPCB-UHFFFAOYSA-N
XLogP2.19
TPSA125.56 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.60
LogP ≤ 52.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl 3-[(2R)-2-amino-3-hydroxypropyl]azetidine-1-carboxylate
CID 166149628
tert-butyl 4-(2-amino-2-cyclopropylethyl)piperidine-1-carboxylate
CID 115050049
tert-butyl 4-[(2R)-2-aminopropyl]piperidine-1-carboxylate
CID 129406783
tert-butyl 4-[(2S)-2-aminopropyl]piperidine-1-carboxylate
CID 129406782
tert-butyl 4-(2-fluoro-3-hydroxypropyl)piperidine-1-carboxylate
CID 53302080
tert-butyl 4-(2-aminopropyl)piperidine-1-carboxylate;hydrochloride
CID 174994313
tert-butyl 3-(hydroxymethyl)azetidine-1-carboxylate;2-methylpentane
CID 174865943
tert-butyl 4-(2-hydroxypentyl)piperidine-1-carboxylate
CID 18423469
tert-butyl 3-(1-amino-2-hydroxyethyl)azetidine-1-carboxylate
CID 83910033
tert-butyl 4-(1-amino-3-oxopropyl)piperidine-1-carboxylate
CID 88877258
tert-butyl 4-[3-[(1S)-1-amino-2-hydroxyethyl]azetidin-1-yl]piperidine-1-carboxylate
CID 97103021
tert-butyl 4-(1,3-dihydroxypropyl)piperidine-1-carboxylate
CID 22293485

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(2-amino-3-hydroxypropyl)piperidine-1-carboxylate;tert-butyl 3-(hydroxymethyl)azetidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(2-amino-3-hydroxypropyl)piperidine-1-carboxylate;tert-butyl 3-(hydroxymethyl)azetidine-1-carboxylate (CID 166756850) is tert-butyl 4-(2-amino-3-hydroxypropyl)piperidine-1-carboxylate;tert-butyl 3-(hydroxymethyl)azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(2-amino-3-hydroxypropyl)piperidine-1-carboxylate;tert-butyl 3-(hydroxymethyl)azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(2-amino-3-hydroxypropyl)piperidine-1-carboxylate;tert-butyl 3-(hydroxymethyl)azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(CO)C1.CC(C)(C)OC(=O)N1CCC(CC(N)CO)CC1.
What is the InChIKey of tert-butyl 4-(2-amino-3-hydroxypropyl)piperidine-1-carboxylate;tert-butyl 3-(hydroxymethyl)azetidine-1-carboxylate?
The InChIKey is RWVQSTCWPZWPCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O3.C9H17NO3/c1-13(2,3)18-12(17)15-6-4-10(5-7-15)8-11(14)9-16;1-9(2,3)13-8(12)10-4-7(5-10)6-11/h10-11,16H,4-9,14H2,1-3H3;7,11H,4-6H2,1-3H3.
What are the key properties of tert-butyl 4-(2-amino-3-hydroxypropyl)piperidine-1-carboxylate;tert-butyl 3-(hydroxymethyl)azetidine-1-carboxylate?
tert-butyl 4-(2-amino-3-hydroxypropyl)piperidine-1-carboxylate;tert-butyl 3-(hydroxymethyl)azetidine-1-carboxylate has a molecular weight of 445.60 g/mol, XLogP of 2.19, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(2-amino-3-hydroxypropyl)piperidine-1-carboxylate;tert-butyl 3-(hydroxymethyl)azetidine-1-carboxylate is sourced from PubChem (CID 166756850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).