ethyl (3R,4S)-1-benzyl-3-methoxy-2-oxo-8-propanoyl-1,8-diazaspiro[4.5]decane-4-carboxylate

C22H30N2O5 — CID 134786319

IUPACethyl (3R,4S)-1-benzyl-3-methoxy-2-oxo-8-propanoyl-1,8-diazaspiro[4.5]decane-4-carboxylate
SMILESCCOC(=O)[C@@H]1[C@@H](OC)C(=O)N(Cc2ccccc2)C12CCN(C(=O)CC)CC2
InChIInChI=1S/C22H30N2O5/c1-4-17(25)23-13-11-22(12-14-23)18(21(27)29-5-2)19(28-3)20(26)24(22)15-16-9-7-6-8-10-16/h6-10,18-19H,4-5,11-15H2,1-3H3/t18-,19+/m0/s1
InChIKeyDKCDNKKJRKEFFG-RBUKOAKNSA-N
MW402.49 g/mol
LogP1.99
Rot. Bonds6

About ethyl (3R,4S)-1-benzyl-3-methoxy-2-oxo-8-propanoyl-1,8-diazaspiro[4.5]decane-4-carboxylate

ethyl (3R,4S)-1-benzyl-3-methoxy-2-oxo-8-propanoyl-1,8-diazaspiro[4.5]decane-4-carboxylate (PubChem CID 134786319) has the molecular formula C22H30N2O5 and a molecular weight of 402.49 g/mol. Its IUPAC name is ethyl (3R,4S)-1-benzyl-3-methoxy-2-oxo-8-propanoyl-1,8-diazaspiro[4.5]decane-4-carboxylate.

Molecular Properties

Compound Nameethyl (3R,4S)-1-benzyl-3-methoxy-2-oxo-8-propanoyl-1,8-diazaspiro[4.5]decane-4-carboxylate
PubChem CID134786319
Molecular FormulaC22H30N2O5
Molecular Weight402.49 g/mol
Exact Mass402.22
IUPAC Nameethyl (3R,4S)-1-benzyl-3-methoxy-2-oxo-8-propanoyl-1,8-diazaspiro[4.5]decane-4-carboxylate
SMILESCCOC(=O)[C@@H]1[C@@H](OC)C(=O)N(Cc2ccccc2)C12CCN(C(=O)CC)CC2
InChIInChI=1S/C22H30N2O5/c1-4-17(25)23-13-11-22(12-14-23)18(21(27)29-5-2)19(28-3)20(26)24(22)15-16-9-7-6-8-10-16/h6-10,18-19H,4-5,11-15H2,1-3H3/t18-,19+/m0/s1
InChIKeyDKCDNKKJRKEFFG-RBUKOAKNSA-N
XLogP1.99
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.49
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl (3R,4S)-1-benzyl-3-methoxy-2-oxo-8-propanoyl-1,8-diazaspiro[4.5]decane-4-carboxylate?
The IUPAC name of ethyl (3R,4S)-1-benzyl-3-methoxy-2-oxo-8-propanoyl-1,8-diazaspiro[4.5]decane-4-carboxylate (CID 134786319) is ethyl (3R,4S)-1-benzyl-3-methoxy-2-oxo-8-propanoyl-1,8-diazaspiro[4.5]decane-4-carboxylate.
What is the SMILES notation for ethyl (3R,4S)-1-benzyl-3-methoxy-2-oxo-8-propanoyl-1,8-diazaspiro[4.5]decane-4-carboxylate?
The canonical SMILES for ethyl (3R,4S)-1-benzyl-3-methoxy-2-oxo-8-propanoyl-1,8-diazaspiro[4.5]decane-4-carboxylate is CCOC(=O)[C@@H]1[C@@H](OC)C(=O)N(Cc2ccccc2)C12CCN(C(=O)CC)CC2.
What is the InChIKey of ethyl (3R,4S)-1-benzyl-3-methoxy-2-oxo-8-propanoyl-1,8-diazaspiro[4.5]decane-4-carboxylate?
The InChIKey is DKCDNKKJRKEFFG-RBUKOAKNSA-N. The full InChI is InChI=1S/C22H30N2O5/c1-4-17(25)23-13-11-22(12-14-23)18(21(27)29-5-2)19(28-3)20(26)24(22)15-16-9-7-6-8-10-16/h6-10,18-19H,4-5,11-15H2,1-3H3/t18-,19+/m0/s1.
What are the key properties of ethyl (3R,4S)-1-benzyl-3-methoxy-2-oxo-8-propanoyl-1,8-diazaspiro[4.5]decane-4-carboxylate?
ethyl (3R,4S)-1-benzyl-3-methoxy-2-oxo-8-propanoyl-1,8-diazaspiro[4.5]decane-4-carboxylate has a molecular weight of 402.49 g/mol, XLogP of 1.99, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R,4S)-1-benzyl-3-methoxy-2-oxo-8-propanoyl-1,8-diazaspiro[4.5]decane-4-carboxylate is sourced from PubChem (CID 134786319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).