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

C32H39ClN4O5 — CID 157036189

IUPACtert-butyl 3-(3-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(c2cccc(Cl)c2)C1
InChIInChI=1S/C32H39ClN4O5/c1-31(2,3)42-30(40)35-13-14-37(27(17-35)22-5-4-6-23(33)15-22)29(39)25-10-9-24(34-28(38)21-7-8-21)16-26(25)36-12-11-32(18-36)19-41-20-32/h4-6,9-10,15-16,21,27H,7-8,11-14,17-20H2,1-3H3,(H,34,38)
InChIKeyIYKTYJCPKQZDRL-UHFFFAOYSA-N
MW595.14 g/mol
LogP5.35
Rot. Bonds5

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

tert-butyl 3-(3-chlorophenyl)-4-[4-(cyclopropanecarbonylamino)-2-(2-oxa-7-azaspiro[3.4]octan-7-yl)benzoyl]piperazine-1-carboxylate (PubChem CID 157036189) has the molecular formula C32H39ClN4O5 and a molecular weight of 595.14 g/mol. Its IUPAC name is tert-butyl 3-(3-chlorophenyl)-4-[4-(cyclopropanecarbonylamino)-2-(2-oxa-7-azaspiro[3.4]octan-7-yl)benzoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(3-chlorophenyl)-4-[4-(cyclopropanecarbonylamino)-2-(2-oxa-7-azaspiro[3.4]octan-7-yl)benzoyl]piperazine-1-carboxylate
PubChem CID157036189
Molecular FormulaC32H39ClN4O5
Molecular Weight595.14 g/mol
Exact Mass594.26
IUPAC Nametert-butyl 3-(3-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(c2cccc(Cl)c2)C1
InChIInChI=1S/C32H39ClN4O5/c1-31(2,3)42-30(40)35-13-14-37(27(17-35)22-5-4-6-23(33)15-22)29(39)25-10-9-24(34-28(38)21-7-8-21)16-26(25)36-12-11-32(18-36)19-41-20-32/h4-6,9-10,15-16,21,27H,7-8,11-14,17-20H2,1-3H3,(H,34,38)
InChIKeyIYKTYJCPKQZDRL-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

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

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Related Compounds

US10081623, Example 9
CID 118931283
Tert-butyl 4-[4-(cyclopropanecarbonylamino)-2-pyrrolidin-1-ylbenzoyl]-3-(3-fluorophenyl)piperazine-1-carboxylate
CID 167526020
Tert-butyl 4-[4-(cyclopropanecarbonylamino)-2-pyrrolidin-1-ylbenzoyl]-3-(2-fluorophenyl)piperazine-1-carboxylate
CID 167526059
Tert-butyl 4-[4-(cyclopropanecarbonylamino)-2-pyrrolidin-1-ylbenzoyl]-3-(4-fluorophenyl)piperazine-1-carboxylate
CID 167526061
Tert-butyl 6-[[2-(15-chloro-4,8-dioxospiro[5,9-diazatricyclo[10.4.0.02,7]hexadeca-1(12),2,6,13,15-pentaene-10,1'-cyclopropane]-5-yl)-4-methoxybutanoyl]amino]-2-methyl-3-oxoindazole-1-carboxylate
CID 121247968
Tert-butyl 4-[4-amino-2-(2-oxa-7-azaspiro[3.4]octan-7-yl)benzoyl]-3-(2-chlorophenyl)piperazine-1-carboxylate
CID 157036096
N-[4-[2-(4-chlorophenyl)piperazine-1-carbonyl]-3-pyrrolidin-1-ylphenyl]cyclopropanecarboxamide
CID 157036130
tert-butyl 4-[4-amino-2-(2-oxa-7-azaspiro[3.4]octan-7-yl)benzoyl]-3-[(2E,4Z,6Z)-8-chloronona-2,4,6-trien-2-yl]piperazine-1-carboxylate;methanol
CID 157036138
N-[4-(4-methyl-2-phenylpiperazine-1-carbonyl)-3-(2-oxa-7-azaspiro[3.4]octan-7-yl)phenyl]cyclopropanecarboxamide
CID 157036154
N-[4-[2-(3-chlorophenyl)piperazine-1-carbonyl]-3-(2-oxa-7-azaspiro[3.4]octan-7-yl)phenyl]cyclopropanecarboxamide
CID 157036180
Tert-butyl 3-(2-chlorophenyl)-4-[4-(cyclopropanecarbonylamino)-2-pyrrolidin-1-ylbenzoyl]piperazine-1-carboxylate
CID 157036185
[4-[(1-Cyclopropyl-1-hydroxyethyl)amino]-2-(2-oxa-7-azaspiro[3.4]octan-7-yl)phenyl]-[4-methyl-2-(7-methylcyclohepta-1,3,5-trien-1-yl)piperazin-1-yl]methanone;methane;molecular hydrogen
CID 157036198

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(3-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-(3-chlorophenyl)-4-[4-(cyclopropanecarbonylamino)-2-(2-oxa-7-azaspiro[3.4]octan-7-yl)benzoyl]piperazine-1-carboxylate (CID 157036189) is tert-butyl 3-(3-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-(3-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-(3-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(c2cccc(Cl)c2)C1.
What is the InChIKey of tert-butyl 3-(3-chlorophenyl)-4-[4-(cyclopropanecarbonylamino)-2-(2-oxa-7-azaspiro[3.4]octan-7-yl)benzoyl]piperazine-1-carboxylate?
The InChIKey is IYKTYJCPKQZDRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39ClN4O5/c1-31(2,3)42-30(40)35-13-14-37(27(17-35)22-5-4-6-23(33)15-22)29(39)25-10-9-24(34-28(38)21-7-8-21)16-26(25)36-12-11-32(18-36)19-41-20-32/h4-6,9-10,15-16,21,27H,7-8,11-14,17-20H2,1-3H3,(H,34,38).
What are the key properties of tert-butyl 3-(3-chlorophenyl)-4-[4-(cyclopropanecarbonylamino)-2-(2-oxa-7-azaspiro[3.4]octan-7-yl)benzoyl]piperazine-1-carboxylate?
tert-butyl 3-(3-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-(3-chlorophenyl)-4-[4-(cyclopropanecarbonylamino)-2-(2-oxa-7-azaspiro[3.4]octan-7-yl)benzoyl]piperazine-1-carboxylate is sourced from PubChem (CID 157036189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).