1-[(4S,5R)-2-(2-methoxyethyl)-4-methyl-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl]-2-phenylethanone

C20H30N2O3 — CID 97472407

IUPAC1-[(4S,5R)-2-(2-methoxyethyl)-4-methyl-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl]-2-phenylethanone
SMILESCOCCN1C[C@@H](C)[C@@]2(COCCN(C(=O)Cc3ccccc3)C2)C1
InChIInChI=1S/C20H30N2O3/c1-17-13-21(8-10-24-2)14-20(17)15-22(9-11-25-16-20)19(23)12-18-6-4-3-5-7-18/h3-7,17H,8-16H2,1-2H3/t17-,20+/m1/s1
InChIKeyRHDSRYANFMXOQW-XLIONFOSSA-N
MW346.47 g/mol
LogP1.67
Rot. Bonds5

About 1-[(4S,5R)-2-(2-methoxyethyl)-4-methyl-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl]-2-phenylethanone

1-[(4S,5R)-2-(2-methoxyethyl)-4-methyl-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl]-2-phenylethanone (PubChem CID 97472407) has the molecular formula C20H30N2O3 and a molecular weight of 346.47 g/mol. Its IUPAC name is 1-[(4S,5R)-2-(2-methoxyethyl)-4-methyl-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl]-2-phenylethanone.

Molecular Properties

Compound Name1-[(4S,5R)-2-(2-methoxyethyl)-4-methyl-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl]-2-phenylethanone
PubChem CID97472407
Molecular FormulaC20H30N2O3
Molecular Weight346.47 g/mol
Exact Mass346.23
IUPAC Name1-[(4S,5R)-2-(2-methoxyethyl)-4-methyl-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl]-2-phenylethanone
SMILESCOCCN1C[C@@H](C)[C@@]2(COCCN(C(=O)Cc3ccccc3)C2)C1
InChIInChI=1S/C20H30N2O3/c1-17-13-21(8-10-24-2)14-20(17)15-22(9-11-25-16-20)19(23)12-18-6-4-3-5-7-18/h3-7,17H,8-16H2,1-2H3/t17-,20+/m1/s1
InChIKeyRHDSRYANFMXOQW-XLIONFOSSA-N
XLogP1.67
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.47
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(4S,5R)-2-(2-methoxyethyl)-4-methyl-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl]-2-phenylethanone?
The IUPAC name of 1-[(4S,5R)-2-(2-methoxyethyl)-4-methyl-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl]-2-phenylethanone (CID 97472407) is 1-[(4S,5R)-2-(2-methoxyethyl)-4-methyl-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl]-2-phenylethanone.
What is the SMILES notation for 1-[(4S,5R)-2-(2-methoxyethyl)-4-methyl-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl]-2-phenylethanone?
The canonical SMILES for 1-[(4S,5R)-2-(2-methoxyethyl)-4-methyl-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl]-2-phenylethanone is COCCN1C[C@@H](C)[C@@]2(COCCN(C(=O)Cc3ccccc3)C2)C1.
What is the InChIKey of 1-[(4S,5R)-2-(2-methoxyethyl)-4-methyl-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl]-2-phenylethanone?
The InChIKey is RHDSRYANFMXOQW-XLIONFOSSA-N. The full InChI is InChI=1S/C20H30N2O3/c1-17-13-21(8-10-24-2)14-20(17)15-22(9-11-25-16-20)19(23)12-18-6-4-3-5-7-18/h3-7,17H,8-16H2,1-2H3/t17-,20+/m1/s1.
What are the key properties of 1-[(4S,5R)-2-(2-methoxyethyl)-4-methyl-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl]-2-phenylethanone?
1-[(4S,5R)-2-(2-methoxyethyl)-4-methyl-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl]-2-phenylethanone has a molecular weight of 346.47 g/mol, XLogP of 1.67, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4S,5R)-2-(2-methoxyethyl)-4-methyl-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl]-2-phenylethanone is sourced from PubChem (CID 97472407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).