(4S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.1]heptane-4-carboxylate

C12H18NO4- — CID 172640853

IUPAC(4S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.1]heptane-4-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@]2(C(=O)[O-])CCC1C2
InChIInChI=1S/C12H19NO4/c1-11(2,3)17-10(16)13-7-12(9(14)15)5-4-8(13)6-12/h8H,4-7H2,1-3H3,(H,14,15)/p-1/t8?,12-/m0/s1
InChIKeyPPLYOBSEWYKGDC-MYIOLCAUSA-M
MW240.28 g/mol
LogP0.53
Rot. Bonds1

About (4S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.1]heptane-4-carboxylate

(4S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.1]heptane-4-carboxylate (PubChem CID 172640853) has the molecular formula C12H18NO4- and a molecular weight of 240.28 g/mol. Its IUPAC name is (4S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.1]heptane-4-carboxylate.

Molecular Properties

Compound Name(4S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.1]heptane-4-carboxylate
PubChem CID172640853
Molecular FormulaC12H18NO4-
Molecular Weight240.28 g/mol
Exact Mass240.12
IUPAC Name(4S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.1]heptane-4-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@]2(C(=O)[O-])CCC1C2
InChIInChI=1S/C12H19NO4/c1-11(2,3)17-10(16)13-7-12(9(14)15)5-4-8(13)6-12/h8H,4-7H2,1-3H3,(H,14,15)/p-1/t8?,12-/m0/s1
InChIKeyPPLYOBSEWYKGDC-MYIOLCAUSA-M
XLogP0.53
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.28
LogP ≤ 50.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (4S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.1]heptane-4-carboxylate with MolForge

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Related Compounds

(1R,4R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.1]heptane-4-carboxylic acid
CID 155904575
tert-butyl 4-amino-2-azabicyclo[2.2.1]heptane-2-carboxylate;hydrochloride
CID 155970912
tert-butyl 4-[methoxy(methyl)carbamoyl]-2-azabicyclo[2.2.2]octane-2-carboxylate
CID 169066755
tert-butyl (1R,4R)-4-(hydroxymethyl)-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 155905577
tert-butyl (1R,5R)-1-hydroxy-2-oxo-6-azabicyclo[3.2.1]octane-6-carboxylate
CID 130892555
tert-butyl 1-fluoro-8-oxo-6-azabicyclo[3.2.2]nonane-6-carboxylate
CID 174044192
tert-butyl (1S,4R,5R)-5-(3,4-dichlorophenyl)-4-(methoxymethyl)-4-methyl-2-azabicyclo[3.2.1]octane-2-carboxylate
CID 71011128
ditert-butyl 7,9-diazabicyclo[4.2.2]decane-7,9-dicarboxylate
CID 69231191
tert-butyl 2-tert-butyl-5,5-difluoropiperidine-1-carboxylate
CID 168743098
potassium;methane;(6S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-5-azaspiro[2.4]heptane-6-carboxylate;(6S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-5-azaspiro[2.4]heptane-6-carboxylic acid
CID 158891517
tert-butyl 4,4-dimethyl-2,5-diazabicyclo[4.2.1]nonane-2-carboxylate
CID 131052841
(2S,4R)-4-fluoro-4-(methoxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 126622881

Frequently Asked Questions

What is the IUPAC name of (4S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.1]heptane-4-carboxylate?
The IUPAC name of (4S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.1]heptane-4-carboxylate (CID 172640853) is (4S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.1]heptane-4-carboxylate.
What is the SMILES notation for (4S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.1]heptane-4-carboxylate?
The canonical SMILES for (4S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.1]heptane-4-carboxylate is CC(C)(C)OC(=O)N1C[C@]2(C(=O)[O-])CCC1C2.
What is the InChIKey of (4S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.1]heptane-4-carboxylate?
The InChIKey is PPLYOBSEWYKGDC-MYIOLCAUSA-M. The full InChI is InChI=1S/C12H19NO4/c1-11(2,3)17-10(16)13-7-12(9(14)15)5-4-8(13)6-12/h8H,4-7H2,1-3H3,(H,14,15)/p-1/t8?,12-/m0/s1.
What are the key properties of (4S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.1]heptane-4-carboxylate?
(4S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.1]heptane-4-carboxylate has a molecular weight of 240.28 g/mol, XLogP of 0.53, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.1]heptane-4-carboxylate is sourced from PubChem (CID 172640853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).