(1S,2R,3S,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[2.2.1]heptane-2-carboxylic acid

C13H21NO4 — CID 39345393

IUPAC(1S,2R,3S,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N[C@H]1[C@@H]2CC[C@@H](C2)[C@H]1C(=O)O
InChIInChI=1S/C13H21NO4/c1-13(2,3)18-12(17)14-10-8-5-4-7(6-8)9(10)11(15)16/h7-10H,4-6H2,1-3H3,(H,14,17)(H,15,16)/t7-,8+,9+,10-/m0/s1
InChIKeyBWIMUIWFDXMFLE-JLIMGVALSA-N
MW255.31 g/mol
LogP2.01
Rot. Bonds2

About (1S,2R,3S,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[2.2.1]heptane-2-carboxylic acid

(1S,2R,3S,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 39345393) has the molecular formula C13H21NO4 and a molecular weight of 255.31 g/mol. Its IUPAC name is (1S,2R,3S,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(1S,2R,3S,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID39345393
Molecular FormulaC13H21NO4
Molecular Weight255.31 g/mol
Exact Mass255.15
IUPAC Name(1S,2R,3S,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N[C@H]1[C@@H]2CC[C@@H](C2)[C@H]1C(=O)O
InChIInChI=1S/C13H21NO4/c1-13(2,3)18-12(17)14-10-8-5-4-7(6-8)9(10)11(15)16/h7-10H,4-6H2,1-3H3,(H,14,17)(H,15,16)/t7-,8+,9+,10-/m0/s1
InChIKeyBWIMUIWFDXMFLE-JLIMGVALSA-N
XLogP2.01
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.31
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,3S,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of (1S,2R,3S,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[2.2.1]heptane-2-carboxylic acid (CID 39345393) is (1S,2R,3S,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for (1S,2R,3S,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for (1S,2R,3S,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[2.2.1]heptane-2-carboxylic acid is CC(C)(C)OC(=O)N[C@H]1[C@@H]2CC[C@@H](C2)[C@H]1C(=O)O.
What is the InChIKey of (1S,2R,3S,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is BWIMUIWFDXMFLE-JLIMGVALSA-N. The full InChI is InChI=1S/C13H21NO4/c1-13(2,3)18-12(17)14-10-8-5-4-7(6-8)9(10)11(15)16/h7-10H,4-6H2,1-3H3,(H,14,17)(H,15,16)/t7-,8+,9+,10-/m0/s1.
What are the key properties of (1S,2R,3S,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[2.2.1]heptane-2-carboxylic acid?
(1S,2R,3S,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 255.31 g/mol, XLogP of 2.01, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3S,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 39345393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).