2-methylbutan-2-yl (1S,4S)-5-hydroxy-2-azabicyclo[2.2.1]heptane-2-carboxylate

C12H21NO3 — CID 167236979

IUPAC2-methylbutan-2-yl (1S,4S)-5-hydroxy-2-azabicyclo[2.2.1]heptane-2-carboxylate
SMILESCCC(C)(C)OC(=O)N1C[C@@H]2C[C@H]1CC2O
InChIInChI=1S/C12H21NO3/c1-4-12(2,3)16-11(15)13-7-8-5-9(13)6-10(8)14/h8-10,14H,4-7H2,1-3H3/t8-,9-,10?/m0/s1
InChIKeyJUVNDNPGDKNEKI-XMCUXHSSSA-N
MW227.30 g/mol
LogP1.77
Rot. Bonds2

About 2-methylbutan-2-yl (1S,4S)-5-hydroxy-2-azabicyclo[2.2.1]heptane-2-carboxylate

2-methylbutan-2-yl (1S,4S)-5-hydroxy-2-azabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 167236979) has the molecular formula C12H21NO3 and a molecular weight of 227.30 g/mol. Its IUPAC name is 2-methylbutan-2-yl (1S,4S)-5-hydroxy-2-azabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Name2-methylbutan-2-yl (1S,4S)-5-hydroxy-2-azabicyclo[2.2.1]heptane-2-carboxylate
PubChem CID167236979
Molecular FormulaC12H21NO3
Molecular Weight227.30 g/mol
Exact Mass227.15
IUPAC Name2-methylbutan-2-yl (1S,4S)-5-hydroxy-2-azabicyclo[2.2.1]heptane-2-carboxylate
SMILESCCC(C)(C)OC(=O)N1C[C@@H]2C[C@H]1CC2O
InChIInChI=1S/C12H21NO3/c1-4-12(2,3)16-11(15)13-7-8-5-9(13)6-10(8)14/h8-10,14H,4-7H2,1-3H3/t8-,9-,10?/m0/s1
InChIKeyJUVNDNPGDKNEKI-XMCUXHSSSA-N
XLogP1.77
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.30
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-methylbutan-2-yl (1S,4S)-5-hydroxy-2-azabicyclo[2.2.1]heptane-2-carboxylate with MolForge

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Related Compounds

tert-butyl 5-(hydroxymethyl)-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 118798039
tert-butyl (1S,4S,5S)-5-amino-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 28820406
2-methylbutan-2-yl 2-but-3-enylaziridine-1-carboxylate
CID 138965353
(1R,4R,5R)-5-hydroxy-2-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 139345707
2-O-tert-butyl 5-O-(chloromethyl) 2-azabicyclo[2.2.1]heptane-2,5-dicarboxylate
CID 165438874
4-(difluoromethyl)-1-(2-methylbutan-2-yloxycarbonyl)pyrrolidine-2-carboxylic acid
CID 67300260
benzyl (1S,4S)-5-hydroxy-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 166058020
tert-butyl (1R,4R,5S)-5-(benzylamino)-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 86330913
tert-butyl (1S,4S)-5-hydroxy-2-azabicyclo[2.1.1]hexane-2-carboxylate
CID 155891978
tert-butyl 5-(3-bromopyrazol-1-yl)-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 163463463
2-methylbutan-2-yl (1S,4S)-5-(5-phenylmethoxy-2-pyridinyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 139298930
tert-butyl 5-[5-(2-bromoacetyl)thiophen-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 176571914

Frequently Asked Questions

What is the IUPAC name of 2-methylbutan-2-yl (1S,4S)-5-hydroxy-2-azabicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of 2-methylbutan-2-yl (1S,4S)-5-hydroxy-2-azabicyclo[2.2.1]heptane-2-carboxylate (CID 167236979) is 2-methylbutan-2-yl (1S,4S)-5-hydroxy-2-azabicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for 2-methylbutan-2-yl (1S,4S)-5-hydroxy-2-azabicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for 2-methylbutan-2-yl (1S,4S)-5-hydroxy-2-azabicyclo[2.2.1]heptane-2-carboxylate is CCC(C)(C)OC(=O)N1C[C@@H]2C[C@H]1CC2O.
What is the InChIKey of 2-methylbutan-2-yl (1S,4S)-5-hydroxy-2-azabicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is JUVNDNPGDKNEKI-XMCUXHSSSA-N. The full InChI is InChI=1S/C12H21NO3/c1-4-12(2,3)16-11(15)13-7-8-5-9(13)6-10(8)14/h8-10,14H,4-7H2,1-3H3/t8-,9-,10?/m0/s1.
What are the key properties of 2-methylbutan-2-yl (1S,4S)-5-hydroxy-2-azabicyclo[2.2.1]heptane-2-carboxylate?
2-methylbutan-2-yl (1S,4S)-5-hydroxy-2-azabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 227.30 g/mol, XLogP of 1.77, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylbutan-2-yl (1S,4S)-5-hydroxy-2-azabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 167236979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).