(3,5-dichlorophenyl)methyl 6-(2H-benzotriazole-5-carbonylamino)-2-azaspiro[3.3]heptane-2-carboxylate

C21H19Cl2N5O3 — CID 72715124

IUPAC(3,5-dichlorophenyl)methyl 6-(2H-benzotriazole-5-carbonylamino)-2-azaspiro[3.3]heptane-2-carboxylate
SMILESO=C(NC1CC2(C1)CN(C(=O)OCc1cc(Cl)cc(Cl)c1)C2)c1ccc2n[nH]nc2c1
InChIInChI=1S/C21H19Cl2N5O3/c22-14-3-12(4-15(23)6-14)9-31-20(30)28-10-21(11-28)7-16(8-21)24-19(29)13-1-2-17-18(5-13)26-27-25-17/h1-6,16H,7-11H2,(H,24,29)(H,25,26,27)
InChIKeyCBHHBVPSSNFVJH-UHFFFAOYSA-N
MW460.32 g/mol
LogP3.80
Rot. Bonds4

About (3,5-dichlorophenyl)methyl 6-(2H-benzotriazole-5-carbonylamino)-2-azaspiro[3.3]heptane-2-carboxylate

(3,5-dichlorophenyl)methyl 6-(2H-benzotriazole-5-carbonylamino)-2-azaspiro[3.3]heptane-2-carboxylate (PubChem CID 72715124) has the molecular formula C21H19Cl2N5O3 and a molecular weight of 460.32 g/mol. Its IUPAC name is (3,5-dichlorophenyl)methyl 6-(2H-benzotriazole-5-carbonylamino)-2-azaspiro[3.3]heptane-2-carboxylate.

Molecular Properties

Compound Name(3,5-dichlorophenyl)methyl 6-(2H-benzotriazole-5-carbonylamino)-2-azaspiro[3.3]heptane-2-carboxylate
PubChem CID72715124
Molecular FormulaC21H19Cl2N5O3
Molecular Weight460.32 g/mol
Exact Mass459.09
IUPAC Name(3,5-dichlorophenyl)methyl 6-(2H-benzotriazole-5-carbonylamino)-2-azaspiro[3.3]heptane-2-carboxylate
SMILESO=C(NC1CC2(C1)CN(C(=O)OCc1cc(Cl)cc(Cl)c1)C2)c1ccc2n[nH]nc2c1
InChIInChI=1S/C21H19Cl2N5O3/c22-14-3-12(4-15(23)6-14)9-31-20(30)28-10-21(11-28)7-16(8-21)24-19(29)13-1-2-17-18(5-13)26-27-25-17/h1-6,16H,7-11H2,(H,24,29)(H,25,26,27)
InChIKeyCBHHBVPSSNFVJH-UHFFFAOYSA-N
XLogP3.80
TPSA100.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.32
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

CID 73505009
CID 73505009
CID 72715526
CID 72715526
CID 72714933
CID 72714933
CID 72714938
CID 72714938
CID 72714940
CID 72714940
CID 72715031
CID 72715031
CID 72715032
CID 72715032
CID 72715033
CID 72715033
CID 72715125
CID 72715125
CID 72715368
CID 72715368
CID 72715611
CID 72715611
CID 73505216
CID 73505216

Frequently Asked Questions

What is the IUPAC name of (3,5-dichlorophenyl)methyl 6-(2H-benzotriazole-5-carbonylamino)-2-azaspiro[3.3]heptane-2-carboxylate?
The IUPAC name of (3,5-dichlorophenyl)methyl 6-(2H-benzotriazole-5-carbonylamino)-2-azaspiro[3.3]heptane-2-carboxylate (CID 72715124) is (3,5-dichlorophenyl)methyl 6-(2H-benzotriazole-5-carbonylamino)-2-azaspiro[3.3]heptane-2-carboxylate.
What is the SMILES notation for (3,5-dichlorophenyl)methyl 6-(2H-benzotriazole-5-carbonylamino)-2-azaspiro[3.3]heptane-2-carboxylate?
The canonical SMILES for (3,5-dichlorophenyl)methyl 6-(2H-benzotriazole-5-carbonylamino)-2-azaspiro[3.3]heptane-2-carboxylate is O=C(NC1CC2(C1)CN(C(=O)OCc1cc(Cl)cc(Cl)c1)C2)c1ccc2n[nH]nc2c1.
What is the InChIKey of (3,5-dichlorophenyl)methyl 6-(2H-benzotriazole-5-carbonylamino)-2-azaspiro[3.3]heptane-2-carboxylate?
The InChIKey is CBHHBVPSSNFVJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Cl2N5O3/c22-14-3-12(4-15(23)6-14)9-31-20(30)28-10-21(11-28)7-16(8-21)24-19(29)13-1-2-17-18(5-13)26-27-25-17/h1-6,16H,7-11H2,(H,24,29)(H,25,26,27).
What are the key properties of (3,5-dichlorophenyl)methyl 6-(2H-benzotriazole-5-carbonylamino)-2-azaspiro[3.3]heptane-2-carboxylate?
(3,5-dichlorophenyl)methyl 6-(2H-benzotriazole-5-carbonylamino)-2-azaspiro[3.3]heptane-2-carboxylate has a molecular weight of 460.32 g/mol, XLogP of 3.80, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dichlorophenyl)methyl 6-(2H-benzotriazole-5-carbonylamino)-2-azaspiro[3.3]heptane-2-carboxylate is sourced from PubChem (CID 72715124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).