tert-butyl 4-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]cyclohexane-1-carboxylate

C20H36N2O4 — CID 75440286

IUPACtert-butyl 4-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]cyclohexane-1-carboxylate
SMILESCC(C)(C)OC(=O)N[C@@H]1CCN(C2CCC(C(=O)OC(C)(C)C)CC2)C1
InChIInChI=1S/C20H36N2O4/c1-19(2,3)25-17(23)14-7-9-16(10-8-14)22-12-11-15(13-22)21-18(24)26-20(4,5)6/h14-16H,7-13H2,1-6H3,(H,21,24)/t14?,15-,16?/m1/s1
InChIKeyKTKLAHPXPOFIDJ-HWOWSKLDSA-N
MW368.52 g/mol
LogP3.49
Rot. Bonds3

About tert-butyl 4-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]cyclohexane-1-carboxylate

tert-butyl 4-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]cyclohexane-1-carboxylate (PubChem CID 75440286) has the molecular formula C20H36N2O4 and a molecular weight of 368.52 g/mol. Its IUPAC name is tert-butyl 4-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]cyclohexane-1-carboxylate
PubChem CID75440286
Molecular FormulaC20H36N2O4
Molecular Weight368.52 g/mol
Exact Mass368.27
IUPAC Nametert-butyl 4-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]cyclohexane-1-carboxylate
SMILESCC(C)(C)OC(=O)N[C@@H]1CCN(C2CCC(C(=O)OC(C)(C)C)CC2)C1
InChIInChI=1S/C20H36N2O4/c1-19(2,3)25-17(23)14-7-9-16(10-8-14)22-12-11-15(13-22)21-18(24)26-20(4,5)6/h14-16H,7-13H2,1-6H3,(H,21,24)/t14?,15-,16?/m1/s1
InChIKeyKTKLAHPXPOFIDJ-HWOWSKLDSA-N
XLogP3.49
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.52
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]cyclohexane-1-carboxylate?
The IUPAC name of tert-butyl 4-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]cyclohexane-1-carboxylate (CID 75440286) is tert-butyl 4-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]cyclohexane-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]cyclohexane-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]cyclohexane-1-carboxylate is CC(C)(C)OC(=O)N[C@@H]1CCN(C2CCC(C(=O)OC(C)(C)C)CC2)C1.
What is the InChIKey of tert-butyl 4-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]cyclohexane-1-carboxylate?
The InChIKey is KTKLAHPXPOFIDJ-HWOWSKLDSA-N. The full InChI is InChI=1S/C20H36N2O4/c1-19(2,3)25-17(23)14-7-9-16(10-8-14)22-12-11-15(13-22)21-18(24)26-20(4,5)6/h14-16H,7-13H2,1-6H3,(H,21,24)/t14?,15-,16?/m1/s1.
What are the key properties of tert-butyl 4-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]cyclohexane-1-carboxylate?
tert-butyl 4-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]cyclohexane-1-carboxylate has a molecular weight of 368.52 g/mol, XLogP of 3.49, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]cyclohexane-1-carboxylate is sourced from PubChem (CID 75440286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).