tert-butyl 3-(2-chlorophenyl)-4-[4-(cyclopropanecarbonylamino)-2-(2-oxa-7-azaspiro[3.4]octan-7-yl)benzoyl]piperazine-1-carboxylate

C32H39ClN4O5 — CID 157036276

IUPACtert-butyl 3-(2-chlorophenyl)-4-[4-(cyclopropanecarbonylamino)-2-(2-oxa-7-azaspiro[3.4]octan-7-yl)benzoyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)c2ccc(NC(=O)C3CC3)cc2N2CCC3(COC3)C2)C(c2ccccc2Cl)C1
InChIInChI=1S/C32H39ClN4O5/c1-31(2,3)42-30(40)35-14-15-37(27(17-35)23-6-4-5-7-25(23)33)29(39)24-11-10-22(34-28(38)21-8-9-21)16-26(24)36-13-12-32(18-36)19-41-20-32/h4-7,10-11,16,21,27H,8-9,12-15,17-20H2,1-3H3,(H,34,38)
InChIKeyVZKSJMFUPXFGDG-UHFFFAOYSA-N
MW595.14 g/mol
LogP5.35
Rot. Bonds5

About tert-butyl 3-(2-chlorophenyl)-4-[4-(cyclopropanecarbonylamino)-2-(2-oxa-7-azaspiro[3.4]octan-7-yl)benzoyl]piperazine-1-carboxylate

tert-butyl 3-(2-chlorophenyl)-4-[4-(cyclopropanecarbonylamino)-2-(2-oxa-7-azaspiro[3.4]octan-7-yl)benzoyl]piperazine-1-carboxylate (PubChem CID 157036276) has the molecular formula C32H39ClN4O5 and a molecular weight of 595.14 g/mol. Its IUPAC name is tert-butyl 3-(2-chlorophenyl)-4-[4-(cyclopropanecarbonylamino)-2-(2-oxa-7-azaspiro[3.4]octan-7-yl)benzoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(2-chlorophenyl)-4-[4-(cyclopropanecarbonylamino)-2-(2-oxa-7-azaspiro[3.4]octan-7-yl)benzoyl]piperazine-1-carboxylate
PubChem CID157036276
Molecular FormulaC32H39ClN4O5
Molecular Weight595.14 g/mol
Exact Mass594.26
IUPAC Nametert-butyl 3-(2-chlorophenyl)-4-[4-(cyclopropanecarbonylamino)-2-(2-oxa-7-azaspiro[3.4]octan-7-yl)benzoyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)c2ccc(NC(=O)C3CC3)cc2N2CCC3(COC3)C2)C(c2ccccc2Cl)C1
InChIInChI=1S/C32H39ClN4O5/c1-31(2,3)42-30(40)35-14-15-37(27(17-35)23-6-4-5-7-25(23)33)29(39)24-11-10-22(34-28(38)21-8-9-21)16-26(24)36-13-12-32(18-36)19-41-20-32/h4-7,10-11,16,21,27H,8-9,12-15,17-20H2,1-3H3,(H,34,38)
InChIKeyVZKSJMFUPXFGDG-UHFFFAOYSA-N
XLogP5.35
TPSA91.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.14
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(2-chlorophenyl)-4-[4-(cyclopropanecarbonylamino)-2-(2-oxa-7-azaspiro[3.4]octan-7-yl)benzoyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 3-(2-chlorophenyl)-4-[4-(cyclopropanecarbonylamino)-2-(2-oxa-7-azaspiro[3.4]octan-7-yl)benzoyl]piperazine-1-carboxylate (CID 157036276) is tert-butyl 3-(2-chlorophenyl)-4-[4-(cyclopropanecarbonylamino)-2-(2-oxa-7-azaspiro[3.4]octan-7-yl)benzoyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(2-chlorophenyl)-4-[4-(cyclopropanecarbonylamino)-2-(2-oxa-7-azaspiro[3.4]octan-7-yl)benzoyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(2-chlorophenyl)-4-[4-(cyclopropanecarbonylamino)-2-(2-oxa-7-azaspiro[3.4]octan-7-yl)benzoyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(C(=O)c2ccc(NC(=O)C3CC3)cc2N2CCC3(COC3)C2)C(c2ccccc2Cl)C1.
What is the InChIKey of tert-butyl 3-(2-chlorophenyl)-4-[4-(cyclopropanecarbonylamino)-2-(2-oxa-7-azaspiro[3.4]octan-7-yl)benzoyl]piperazine-1-carboxylate?
The InChIKey is VZKSJMFUPXFGDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39ClN4O5/c1-31(2,3)42-30(40)35-14-15-37(27(17-35)23-6-4-5-7-25(23)33)29(39)24-11-10-22(34-28(38)21-8-9-21)16-26(24)36-13-12-32(18-36)19-41-20-32/h4-7,10-11,16,21,27H,8-9,12-15,17-20H2,1-3H3,(H,34,38).
What are the key properties of tert-butyl 3-(2-chlorophenyl)-4-[4-(cyclopropanecarbonylamino)-2-(2-oxa-7-azaspiro[3.4]octan-7-yl)benzoyl]piperazine-1-carboxylate?
tert-butyl 3-(2-chlorophenyl)-4-[4-(cyclopropanecarbonylamino)-2-(2-oxa-7-azaspiro[3.4]octan-7-yl)benzoyl]piperazine-1-carboxylate has a molecular weight of 595.14 g/mol, XLogP of 5.35, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(2-chlorophenyl)-4-[4-(cyclopropanecarbonylamino)-2-(2-oxa-7-azaspiro[3.4]octan-7-yl)benzoyl]piperazine-1-carboxylate is sourced from PubChem (CID 157036276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).