tert-butyl (4R)-4-[(1S)-1,3-diaminopropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

C13H27N3O3 — CID 91005408

IUPACtert-butyl (4R)-4-[(1S)-1,3-diaminopropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@H]([C@@H](N)CCN)COC1(C)C
InChIInChI=1S/C13H27N3O3/c1-12(2,3)19-11(17)16-10(9(15)6-7-14)8-18-13(16,4)5/h9-10H,6-8,14-15H2,1-5H3/t9-,10-/m0/s1
InChIKeyBFCSLSRGPRHYDG-UWVGGRQHSA-N
MW273.38 g/mol
LogP1.03
Rot. Bonds3

About tert-butyl (4R)-4-[(1S)-1,3-diaminopropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

tert-butyl (4R)-4-[(1S)-1,3-diaminopropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (PubChem CID 91005408) has the molecular formula C13H27N3O3 and a molecular weight of 273.38 g/mol. Its IUPAC name is tert-butyl (4R)-4-[(1S)-1,3-diaminopropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4R)-4-[(1S)-1,3-diaminopropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
PubChem CID91005408
Molecular FormulaC13H27N3O3
Molecular Weight273.38 g/mol
Exact Mass273.21
IUPAC Nametert-butyl (4R)-4-[(1S)-1,3-diaminopropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@H]([C@@H](N)CCN)COC1(C)C
InChIInChI=1S/C13H27N3O3/c1-12(2,3)19-11(17)16-10(9(15)6-7-14)8-18-13(16,4)5/h9-10H,6-8,14-15H2,1-5H3/t9-,10-/m0/s1
InChIKeyBFCSLSRGPRHYDG-UWVGGRQHSA-N
XLogP1.03
TPSA90.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (4R)-4-[(1S)-1,3-diaminopropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl (4R)-4-[(1S)-1,3-diaminopropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (CID 91005408) is tert-butyl (4R)-4-[(1S)-1,3-diaminopropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (4R)-4-[(1S)-1,3-diaminopropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (4R)-4-[(1S)-1,3-diaminopropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is CC(C)(C)OC(=O)N1[C@H]([C@@H](N)CCN)COC1(C)C.
What is the InChIKey of tert-butyl (4R)-4-[(1S)-1,3-diaminopropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The InChIKey is BFCSLSRGPRHYDG-UWVGGRQHSA-N. The full InChI is InChI=1S/C13H27N3O3/c1-12(2,3)19-11(17)16-10(9(15)6-7-14)8-18-13(16,4)5/h9-10H,6-8,14-15H2,1-5H3/t9-,10-/m0/s1.
What are the key properties of tert-butyl (4R)-4-[(1S)-1,3-diaminopropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
tert-butyl (4R)-4-[(1S)-1,3-diaminopropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 273.38 g/mol, XLogP of 1.03, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4R)-4-[(1S)-1,3-diaminopropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 91005408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).