(7-chloro-3,11-dioxa-7-azadispiro[5.1.58.36]hexadecan-15-yl) 2,2-dimethylbutanoate

C19H32ClNO4 — CID 122606101

IUPAC(7-chloro-3,11-dioxa-7-azadispiro[5.1.58.36]hexadecan-15-yl) 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC1CC2(CCOCC2)N(Cl)C2(CCOCC2)C1
InChIInChI=1S/C19H32ClNO4/c1-4-17(2,3)16(22)25-15-13-18(5-9-23-10-6-18)21(20)19(14-15)7-11-24-12-8-19/h15H,4-14H2,1-3H3
InChIKeySHVQTDPQWVUNFV-UHFFFAOYSA-N
MW373.92 g/mol
LogP3.68
Rot. Bonds3

About (7-chloro-3,11-dioxa-7-azadispiro[5.1.58.36]hexadecan-15-yl) 2,2-dimethylbutanoate

(7-chloro-3,11-dioxa-7-azadispiro[5.1.58.36]hexadecan-15-yl) 2,2-dimethylbutanoate (PubChem CID 122606101) has the molecular formula C19H32ClNO4 and a molecular weight of 373.92 g/mol. Its IUPAC name is (7-chloro-3,11-dioxa-7-azadispiro[5.1.58.36]hexadecan-15-yl) 2,2-dimethylbutanoate.

Molecular Properties

Compound Name(7-chloro-3,11-dioxa-7-azadispiro[5.1.58.36]hexadecan-15-yl) 2,2-dimethylbutanoate
PubChem CID122606101
Molecular FormulaC19H32ClNO4
Molecular Weight373.92 g/mol
Exact Mass373.20
IUPAC Name(7-chloro-3,11-dioxa-7-azadispiro[5.1.58.36]hexadecan-15-yl) 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC1CC2(CCOCC2)N(Cl)C2(CCOCC2)C1
InChIInChI=1S/C19H32ClNO4/c1-4-17(2,3)16(22)25-15-13-18(5-9-23-10-6-18)21(20)19(14-15)7-11-24-12-8-19/h15H,4-14H2,1-3H3
InChIKeySHVQTDPQWVUNFV-UHFFFAOYSA-N
XLogP3.68
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.92
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (7-chloro-3,11-dioxa-7-azadispiro[5.1.58.36]hexadecan-15-yl) 2,2-dimethylbutanoate?
The IUPAC name of (7-chloro-3,11-dioxa-7-azadispiro[5.1.58.36]hexadecan-15-yl) 2,2-dimethylbutanoate (CID 122606101) is (7-chloro-3,11-dioxa-7-azadispiro[5.1.58.36]hexadecan-15-yl) 2,2-dimethylbutanoate.
What is the SMILES notation for (7-chloro-3,11-dioxa-7-azadispiro[5.1.58.36]hexadecan-15-yl) 2,2-dimethylbutanoate?
The canonical SMILES for (7-chloro-3,11-dioxa-7-azadispiro[5.1.58.36]hexadecan-15-yl) 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OC1CC2(CCOCC2)N(Cl)C2(CCOCC2)C1.
What is the InChIKey of (7-chloro-3,11-dioxa-7-azadispiro[5.1.58.36]hexadecan-15-yl) 2,2-dimethylbutanoate?
The InChIKey is SHVQTDPQWVUNFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32ClNO4/c1-4-17(2,3)16(22)25-15-13-18(5-9-23-10-6-18)21(20)19(14-15)7-11-24-12-8-19/h15H,4-14H2,1-3H3.
What are the key properties of (7-chloro-3,11-dioxa-7-azadispiro[5.1.58.36]hexadecan-15-yl) 2,2-dimethylbutanoate?
(7-chloro-3,11-dioxa-7-azadispiro[5.1.58.36]hexadecan-15-yl) 2,2-dimethylbutanoate has a molecular weight of 373.92 g/mol, XLogP of 3.68, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7-chloro-3,11-dioxa-7-azadispiro[5.1.58.36]hexadecan-15-yl) 2,2-dimethylbutanoate is sourced from PubChem (CID 122606101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).