3-[(2-methylpropan-2-yl)oxycarbonylamino]-8-thiabicyclo[3.2.1]octane-3-carboxylic acid

C13H21NO4S — CID 171936567

IUPAC3-[(2-methylpropan-2-yl)oxycarbonylamino]-8-thiabicyclo[3.2.1]octane-3-carboxylic acid
SMILESCC(C)(C)OC(=O)NC1(C(=O)O)CC2CCC(C1)S2
InChIInChI=1S/C13H21NO4S/c1-12(2,3)18-11(17)14-13(10(15)16)6-8-4-5-9(7-13)19-8/h8-9H,4-7H2,1-3H3,(H,14,17)(H,15,16)
InChIKeyINOHWXVLVNYYKO-UHFFFAOYSA-N
MW287.38 g/mol
LogP2.39
Rot. Bonds2

About 3-[(2-methylpropan-2-yl)oxycarbonylamino]-8-thiabicyclo[3.2.1]octane-3-carboxylic acid

3-[(2-methylpropan-2-yl)oxycarbonylamino]-8-thiabicyclo[3.2.1]octane-3-carboxylic acid (PubChem CID 171936567) has the molecular formula C13H21NO4S and a molecular weight of 287.38 g/mol. Its IUPAC name is 3-[(2-methylpropan-2-yl)oxycarbonylamino]-8-thiabicyclo[3.2.1]octane-3-carboxylic acid.

Molecular Properties

Compound Name3-[(2-methylpropan-2-yl)oxycarbonylamino]-8-thiabicyclo[3.2.1]octane-3-carboxylic acid
PubChem CID171936567
Molecular FormulaC13H21NO4S
Molecular Weight287.38 g/mol
Exact Mass287.12
IUPAC Name3-[(2-methylpropan-2-yl)oxycarbonylamino]-8-thiabicyclo[3.2.1]octane-3-carboxylic acid
SMILESCC(C)(C)OC(=O)NC1(C(=O)O)CC2CCC(C1)S2
InChIInChI=1S/C13H21NO4S/c1-12(2,3)18-11(17)14-13(10(15)16)6-8-4-5-9(7-13)19-8/h8-9H,4-7H2,1-3H3,(H,14,17)(H,15,16)
InChIKeyINOHWXVLVNYYKO-UHFFFAOYSA-N
XLogP2.39
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.38
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(1R,5R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxabicyclo[3.1.0]hexane-3-carboxylic acid
CID 98172538
methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-9-thiabicyclo[3.3.1]nonane-3-carboxylate
CID 171936553
cis-(1R,3R)-3-methoxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylic acid
CID 124634003
6-[(2-methylpropan-2-yl)oxycarbonylamino]-1,4-dioxepane-6-carboxylic acid
CID 130559641
(3R,5S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)thiolane-3-carboxylic acid
CID 167728440
3-[(2-methylpropan-2-yl)oxycarbonylamino]oxolane-3-carboxylic acid
CID 45026943
4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-2,4-dicarboxylic acid
CID 19003581
cis-(1S,2S)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylic acid
CID 57348144
2,2-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-dioxane-5-carboxylic acid
CID 58906675
1-(cyclopropanecarbonyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-4-carboxylic acid
CID 171662768
(1R)-2-cyclopropyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylic acid
CID 138111325
4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1,4-dicarboxylic acid
CID 66873251

Frequently Asked Questions

What is the IUPAC name of 3-[(2-methylpropan-2-yl)oxycarbonylamino]-8-thiabicyclo[3.2.1]octane-3-carboxylic acid?
The IUPAC name of 3-[(2-methylpropan-2-yl)oxycarbonylamino]-8-thiabicyclo[3.2.1]octane-3-carboxylic acid (CID 171936567) is 3-[(2-methylpropan-2-yl)oxycarbonylamino]-8-thiabicyclo[3.2.1]octane-3-carboxylic acid.
What is the SMILES notation for 3-[(2-methylpropan-2-yl)oxycarbonylamino]-8-thiabicyclo[3.2.1]octane-3-carboxylic acid?
The canonical SMILES for 3-[(2-methylpropan-2-yl)oxycarbonylamino]-8-thiabicyclo[3.2.1]octane-3-carboxylic acid is CC(C)(C)OC(=O)NC1(C(=O)O)CC2CCC(C1)S2.
What is the InChIKey of 3-[(2-methylpropan-2-yl)oxycarbonylamino]-8-thiabicyclo[3.2.1]octane-3-carboxylic acid?
The InChIKey is INOHWXVLVNYYKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO4S/c1-12(2,3)18-11(17)14-13(10(15)16)6-8-4-5-9(7-13)19-8/h8-9H,4-7H2,1-3H3,(H,14,17)(H,15,16).
What are the key properties of 3-[(2-methylpropan-2-yl)oxycarbonylamino]-8-thiabicyclo[3.2.1]octane-3-carboxylic acid?
3-[(2-methylpropan-2-yl)oxycarbonylamino]-8-thiabicyclo[3.2.1]octane-3-carboxylic acid has a molecular weight of 287.38 g/mol, XLogP of 2.39, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methylpropan-2-yl)oxycarbonylamino]-8-thiabicyclo[3.2.1]octane-3-carboxylic acid is sourced from PubChem (CID 171936567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).