tert-butyl (2R,5R)-2-[(4-methoxybenzoyl)oxymethyl]-1-oxa-9-azaspiro[4.5]decane-9-carboxylate

C22H31NO6 — CID 71763577

IUPACtert-butyl (2R,5R)-2-[(4-methoxybenzoyl)oxymethyl]-1-oxa-9-azaspiro[4.5]decane-9-carboxylate
SMILESCOc1ccc(C(=O)OC[C@H]2CC[C@@]3(CCCN(C(=O)OC(C)(C)C)C3)O2)cc1
InChIInChI=1S/C22H31NO6/c1-21(2,3)29-20(25)23-13-5-11-22(15-23)12-10-18(28-22)14-27-19(24)16-6-8-17(26-4)9-7-16/h6-9,18H,5,10-15H2,1-4H3/t18-,22-/m1/s1
InChIKeyRRWFLTAJEWPNQE-XMSQKQJNSA-N
MW405.49 g/mol
LogP3.80
Rot. Bonds4

About tert-butyl (2R,5R)-2-[(4-methoxybenzoyl)oxymethyl]-1-oxa-9-azaspiro[4.5]decane-9-carboxylate

tert-butyl (2R,5R)-2-[(4-methoxybenzoyl)oxymethyl]-1-oxa-9-azaspiro[4.5]decane-9-carboxylate (PubChem CID 71763577) has the molecular formula C22H31NO6 and a molecular weight of 405.49 g/mol. Its IUPAC name is tert-butyl (2R,5R)-2-[(4-methoxybenzoyl)oxymethyl]-1-oxa-9-azaspiro[4.5]decane-9-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,5R)-2-[(4-methoxybenzoyl)oxymethyl]-1-oxa-9-azaspiro[4.5]decane-9-carboxylate
PubChem CID71763577
Molecular FormulaC22H31NO6
Molecular Weight405.49 g/mol
Exact Mass405.22
IUPAC Nametert-butyl (2R,5R)-2-[(4-methoxybenzoyl)oxymethyl]-1-oxa-9-azaspiro[4.5]decane-9-carboxylate
SMILESCOc1ccc(C(=O)OC[C@H]2CC[C@@]3(CCCN(C(=O)OC(C)(C)C)C3)O2)cc1
InChIInChI=1S/C22H31NO6/c1-21(2,3)29-20(25)23-13-5-11-22(15-23)12-10-18(28-22)14-27-19(24)16-6-8-17(26-4)9-7-16/h6-9,18H,5,10-15H2,1-4H3/t18-,22-/m1/s1
InChIKeyRRWFLTAJEWPNQE-XMSQKQJNSA-N
XLogP3.80
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.49
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,5R)-2-[(4-methoxybenzoyl)oxymethyl]-1-oxa-9-azaspiro[4.5]decane-9-carboxylate?
The IUPAC name of tert-butyl (2R,5R)-2-[(4-methoxybenzoyl)oxymethyl]-1-oxa-9-azaspiro[4.5]decane-9-carboxylate (CID 71763577) is tert-butyl (2R,5R)-2-[(4-methoxybenzoyl)oxymethyl]-1-oxa-9-azaspiro[4.5]decane-9-carboxylate.
What is the SMILES notation for tert-butyl (2R,5R)-2-[(4-methoxybenzoyl)oxymethyl]-1-oxa-9-azaspiro[4.5]decane-9-carboxylate?
The canonical SMILES for tert-butyl (2R,5R)-2-[(4-methoxybenzoyl)oxymethyl]-1-oxa-9-azaspiro[4.5]decane-9-carboxylate is COc1ccc(C(=O)OC[C@H]2CC[C@@]3(CCCN(C(=O)OC(C)(C)C)C3)O2)cc1.
What is the InChIKey of tert-butyl (2R,5R)-2-[(4-methoxybenzoyl)oxymethyl]-1-oxa-9-azaspiro[4.5]decane-9-carboxylate?
The InChIKey is RRWFLTAJEWPNQE-XMSQKQJNSA-N. The full InChI is InChI=1S/C22H31NO6/c1-21(2,3)29-20(25)23-13-5-11-22(15-23)12-10-18(28-22)14-27-19(24)16-6-8-17(26-4)9-7-16/h6-9,18H,5,10-15H2,1-4H3/t18-,22-/m1/s1.
What are the key properties of tert-butyl (2R,5R)-2-[(4-methoxybenzoyl)oxymethyl]-1-oxa-9-azaspiro[4.5]decane-9-carboxylate?
tert-butyl (2R,5R)-2-[(4-methoxybenzoyl)oxymethyl]-1-oxa-9-azaspiro[4.5]decane-9-carboxylate has a molecular weight of 405.49 g/mol, XLogP of 3.80, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,5R)-2-[(4-methoxybenzoyl)oxymethyl]-1-oxa-9-azaspiro[4.5]decane-9-carboxylate is sourced from PubChem (CID 71763577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).