(1R,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-ene-1-carboxylic acid

C12H19NO4 — CID 11622843

IUPAC(1R,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-ene-1-carboxylic acid
SMILESCC(C)(C)OC(=O)N[C@H]1C=CCC[C@H]1C(=O)O
InChIInChI=1S/C12H19NO4/c1-12(2,3)17-11(16)13-9-7-5-4-6-8(9)10(14)15/h5,7-9H,4,6H2,1-3H3,(H,13,16)(H,14,15)/t8-,9+/m1/s1
InChIKeyQWRRLPZJKAWOFL-BDAKNGLRSA-N
MW241.29 g/mol
LogP1.93
Rot. Bonds2

About (1R,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-ene-1-carboxylic acid

(1R,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-ene-1-carboxylic acid (PubChem CID 11622843) has the molecular formula C12H19NO4 and a molecular weight of 241.29 g/mol. Its IUPAC name is (1R,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1R,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-ene-1-carboxylic acid
PubChem CID11622843
Molecular FormulaC12H19NO4
Molecular Weight241.29 g/mol
Exact Mass241.13
IUPAC Name(1R,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-ene-1-carboxylic acid
SMILESCC(C)(C)OC(=O)N[C@H]1C=CCC[C@H]1C(=O)O
InChIInChI=1S/C12H19NO4/c1-12(2,3)17-11(16)13-9-7-5-4-6-8(9)10(14)15/h5,7-9H,4,6H2,1-3H3,(H,13,16)(H,14,15)/t8-,9+/m1/s1
InChIKeyQWRRLPZJKAWOFL-BDAKNGLRSA-N
XLogP1.93
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of (1R,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-ene-1-carboxylic acid (CID 11622843) is (1R,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for (1R,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for (1R,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-ene-1-carboxylic acid is CC(C)(C)OC(=O)N[C@H]1C=CCC[C@H]1C(=O)O.
What is the InChIKey of (1R,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is QWRRLPZJKAWOFL-BDAKNGLRSA-N. The full InChI is InChI=1S/C12H19NO4/c1-12(2,3)17-11(16)13-9-7-5-4-6-8(9)10(14)15/h5,7-9H,4,6H2,1-3H3,(H,13,16)(H,14,15)/t8-,9+/m1/s1.
What are the key properties of (1R,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-ene-1-carboxylic acid?
(1R,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 241.29 g/mol, XLogP of 1.93, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 11622843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).