tert-butyl N-tert-butyl-N-[(2S)-2,3-dihydroxypropyl]carbamate

C12H25NO4 — CID 102402689

IUPACtert-butyl N-tert-butyl-N-[(2S)-2,3-dihydroxypropyl]carbamate
SMILESCC(C)(C)OC(=O)N(C[C@H](O)CO)C(C)(C)C
InChIInChI=1S/C12H25NO4/c1-11(2,3)13(7-9(15)8-14)10(16)17-12(4,5)6/h9,14-15H,7-8H2,1-6H3/t9-/m0/s1
InChIKeyYMIXRDGTLIJGHX-VIFPVBQESA-N
MW247.33 g/mol
LogP1.38
Rot. Bonds3

About tert-butyl N-tert-butyl-N-[(2S)-2,3-dihydroxypropyl]carbamate

tert-butyl N-tert-butyl-N-[(2S)-2,3-dihydroxypropyl]carbamate (PubChem CID 102402689) has the molecular formula C12H25NO4 and a molecular weight of 247.33 g/mol. Its IUPAC name is tert-butyl N-tert-butyl-N-[(2S)-2,3-dihydroxypropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-tert-butyl-N-[(2S)-2,3-dihydroxypropyl]carbamate
PubChem CID102402689
Molecular FormulaC12H25NO4
Molecular Weight247.33 g/mol
Exact Mass247.18
IUPAC Nametert-butyl N-tert-butyl-N-[(2S)-2,3-dihydroxypropyl]carbamate
SMILESCC(C)(C)OC(=O)N(C[C@H](O)CO)C(C)(C)C
InChIInChI=1S/C12H25NO4/c1-11(2,3)13(7-9(15)8-14)10(16)17-12(4,5)6/h9,14-15H,7-8H2,1-6H3/t9-/m0/s1
InChIKeyYMIXRDGTLIJGHX-VIFPVBQESA-N
XLogP1.38
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.33
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[2-hydroxy-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-N-methylcarbamate
CID 22485464
tert-butyl N-[(2R)-2-(difluoromethoxy)propyl]-N-[(2S)-2,3-dihydroxypropyl]carbamate
CID 163209491
tert-butyl N-(2,3-dihydroxypropyl)-N-[(4-fluorophenyl)methyl]carbamate
CID 18933347
tert-butyl N-[3-amino-2-(cyclopropylmethylamino)-3-oxopropyl]-N-tert-butylcarbamate
CID 107446412
tert-butyl N-tert-butyl-N-[2-[(2-hydroxy-4,4-dimethylpentyl)amino]ethyl]carbamate
CID 107446284
tert-butyl-[3-[tert-butyl(carboxy)amino]-2-hydroxypropyl]carbamic acid
CID 138610691
tert-butyl N-methyl-N-(2,3,4,5,6-pentahydroxyhexyl)carbamate
CID 13034825
tert-butyl N,N-bis(2-hydroxypentyl)carbamate
CID 165352440
tert-butyl N-(3-hydroxy-2-methylpropyl)-N-methylcarbamate
CID 91279128
tert-butyl N-tert-butyl-N-[2-[(2-hydroxy-3-methoxypropyl)amino]ethyl]carbamate
CID 107445688
tert-butyl N-(2-hydroxybutyl)-N-(2-hydroxyethyl)carbamate
CID 140978282
tert-butyl N-tert-butyl-N-(2-cyclopropyl-2-oxoethyl)carbamate
CID 165464888

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-tert-butyl-N-[(2S)-2,3-dihydroxypropyl]carbamate?
The IUPAC name of tert-butyl N-tert-butyl-N-[(2S)-2,3-dihydroxypropyl]carbamate (CID 102402689) is tert-butyl N-tert-butyl-N-[(2S)-2,3-dihydroxypropyl]carbamate.
What is the SMILES notation for tert-butyl N-tert-butyl-N-[(2S)-2,3-dihydroxypropyl]carbamate?
The canonical SMILES for tert-butyl N-tert-butyl-N-[(2S)-2,3-dihydroxypropyl]carbamate is CC(C)(C)OC(=O)N(C[C@H](O)CO)C(C)(C)C.
What is the InChIKey of tert-butyl N-tert-butyl-N-[(2S)-2,3-dihydroxypropyl]carbamate?
The InChIKey is YMIXRDGTLIJGHX-VIFPVBQESA-N. The full InChI is InChI=1S/C12H25NO4/c1-11(2,3)13(7-9(15)8-14)10(16)17-12(4,5)6/h9,14-15H,7-8H2,1-6H3/t9-/m0/s1.
What are the key properties of tert-butyl N-tert-butyl-N-[(2S)-2,3-dihydroxypropyl]carbamate?
tert-butyl N-tert-butyl-N-[(2S)-2,3-dihydroxypropyl]carbamate has a molecular weight of 247.33 g/mol, XLogP of 1.38, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-tert-butyl-N-[(2S)-2,3-dihydroxypropyl]carbamate is sourced from PubChem (CID 102402689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).