(3S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.1]heptane-3-carboxylic acid

C12H19NO4 — CID 53249488

IUPAC(3S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.1]heptane-3-carboxylic acid
SMILESCC(C)(C)OC(=O)N1C2CCC(C2)[C@H]1C(=O)O
InChIInChI=1S/C12H19NO4/c1-12(2,3)17-11(16)13-8-5-4-7(6-8)9(13)10(14)15/h7-9H,4-6H2,1-3H3,(H,14,15)/t7?,8?,9-/m0/s1
InChIKeyIFAMSTPTNRJBRG-HACHORDNSA-N
MW241.29 g/mol
LogP1.86
Rot. Bonds1

About (3S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.1]heptane-3-carboxylic acid

(3S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.1]heptane-3-carboxylic acid (PubChem CID 53249488) has the molecular formula C12H19NO4 and a molecular weight of 241.29 g/mol. Its IUPAC name is (3S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.1]heptane-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.1]heptane-3-carboxylic acid
PubChem CID53249488
Molecular FormulaC12H19NO4
Molecular Weight241.29 g/mol
Exact Mass241.13
IUPAC Name(3S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.1]heptane-3-carboxylic acid
SMILESCC(C)(C)OC(=O)N1C2CCC(C2)[C@H]1C(=O)O
InChIInChI=1S/C12H19NO4/c1-12(2,3)17-11(16)13-8-5-4-7(6-8)9(13)10(14)15/h7-9H,4-6H2,1-3H3,(H,14,15)/t7?,8?,9-/m0/s1
InChIKeyIFAMSTPTNRJBRG-HACHORDNSA-N
XLogP1.86
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.1]heptane-3-carboxylic acid with MolForge

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Related Compounds

(3R)-N-Boc-2-azabicyclo(2.2.1)heptane-3-carboxylic acid
CID 69804458
(1R,3S,4S)-2-(tert-Butoxycarbonyl)-2-azabicyclo(2.2.1)heptane-3-carboxylic acid
CID 18396216
(1R,3S,5R)-2-(tert-Butoxycarbonyl)-2-azabicyclo[3.1.0]hexane-3-carboxylic acid
CID 11020613
(1S,3S,5S)-2-((tert-butoxy)carbonyl)-2-azabicyclo(3.1.0)hexane-3-carboxylic acid
CID 11138865
2-{8-[(Tert-butoxy)carbonyl]-8-azabicyclo[3.2.1]octan-3-yl}acetic acid
CID 70224725
(2S,3aS,6aS)-1-[(tert-butoxy)carbonyl]-octahydrocyclopenta[b]pyrrole-2-carboxylic acid
CID 15622962
(1S,2S,5R)-3-((tert-butoxy)carbonyl)-3-azabicyclo(3.1.0)hexane-2-carboxylic acid
CID 16228665
2-((Tert-butoxy)carbonyl)-2-azabicyclo(3.1.0)hexane-1-carboxylic acid
CID 16228703
(1S,3aR,6aS)-2-(tert-Butoxycarbonyl)octahydrocyclopenta[c]pyrrole-1-carboxylic acid
CID 16244075
7-((Tert-butoxy)carbonyl)-7-azabicyclo(2.2.1)heptane-1-carboxylic acid
CID 39871598
rac-(1R,2S,5S)-3-((tert-butoxy)carbonyl)-3-azabicyclo(3.1.0)hexane-2-carboxylic acid
CID 49760041
2-(Tert-butoxycarbonyl)octahydrocyclopenta[C]pyrrole-1-carboxylic acid
CID 53249646

Frequently Asked Questions

What is the IUPAC name of (3S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.1]heptane-3-carboxylic acid?
The IUPAC name of (3S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.1]heptane-3-carboxylic acid (CID 53249488) is (3S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.1]heptane-3-carboxylic acid.
What is the SMILES notation for (3S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.1]heptane-3-carboxylic acid?
The canonical SMILES for (3S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.1]heptane-3-carboxylic acid is CC(C)(C)OC(=O)N1C2CCC(C2)[C@H]1C(=O)O.
What is the InChIKey of (3S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.1]heptane-3-carboxylic acid?
The InChIKey is IFAMSTPTNRJBRG-HACHORDNSA-N. The full InChI is InChI=1S/C12H19NO4/c1-12(2,3)17-11(16)13-8-5-4-7(6-8)9(13)10(14)15/h7-9H,4-6H2,1-3H3,(H,14,15)/t7?,8?,9-/m0/s1.
What are the key properties of (3S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.1]heptane-3-carboxylic acid?
(3S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.1]heptane-3-carboxylic acid has a molecular weight of 241.29 g/mol, XLogP of 1.86, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.1]heptane-3-carboxylic acid is sourced from PubChem (CID 53249488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).