(6S)-8-(5-chloro-2-methylbenzoyl)-2-(2-methoxyethyl)-2,8-diazaspiro[5.5]undecan-3-one

C20H27ClN2O3 — CID 97124569

IUPAC(6S)-8-(5-chloro-2-methylbenzoyl)-2-(2-methoxyethyl)-2,8-diazaspiro[5.5]undecan-3-one
SMILESCOCCN1C[C@]2(CCCN(C(=O)c3cc(Cl)ccc3C)C2)CCC1=O
InChIInChI=1S/C20H27ClN2O3/c1-15-4-5-16(21)12-17(15)19(25)23-9-3-7-20(14-23)8-6-18(24)22(13-20)10-11-26-2/h4-5,12H,3,6-11,13-14H2,1-2H3/t20-/m0/s1
InChIKeyBGLAKDVMZDNXAM-FQEVSTJZSA-N
MW378.90 g/mol
LogP3.14
Rot. Bonds4

About (6S)-8-(5-chloro-2-methylbenzoyl)-2-(2-methoxyethyl)-2,8-diazaspiro[5.5]undecan-3-one

(6S)-8-(5-chloro-2-methylbenzoyl)-2-(2-methoxyethyl)-2,8-diazaspiro[5.5]undecan-3-one (PubChem CID 97124569) has the molecular formula C20H27ClN2O3 and a molecular weight of 378.90 g/mol. Its IUPAC name is (6S)-8-(5-chloro-2-methylbenzoyl)-2-(2-methoxyethyl)-2,8-diazaspiro[5.5]undecan-3-one.

Molecular Properties

Compound Name(6S)-8-(5-chloro-2-methylbenzoyl)-2-(2-methoxyethyl)-2,8-diazaspiro[5.5]undecan-3-one
PubChem CID97124569
Molecular FormulaC20H27ClN2O3
Molecular Weight378.90 g/mol
Exact Mass378.17
IUPAC Name(6S)-8-(5-chloro-2-methylbenzoyl)-2-(2-methoxyethyl)-2,8-diazaspiro[5.5]undecan-3-one
SMILESCOCCN1C[C@]2(CCCN(C(=O)c3cc(Cl)ccc3C)C2)CCC1=O
InChIInChI=1S/C20H27ClN2O3/c1-15-4-5-16(21)12-17(15)19(25)23-9-3-7-20(14-23)8-6-18(24)22(13-20)10-11-26-2/h4-5,12H,3,6-11,13-14H2,1-2H3/t20-/m0/s1
InChIKeyBGLAKDVMZDNXAM-FQEVSTJZSA-N
XLogP3.14
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.90
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(6S)-8-(4-chloro-2-hydroxybenzoyl)-2-(2-methoxyethyl)-2,8-diazaspiro[5.5]undecan-3-one
CID 97113251
8-(3-chloro-4-fluorobenzoyl)-2-(2-methoxyethyl)-2,8-diazaspiro[5.5]undecan-3-one
CID 72913831
2-(2-methoxyethyl)-8-(2-methyl-1H-pyrrole-3-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
CID 70706736
9-(2,5-dimethylbenzoyl)-2-(2-methoxyethyl)-2,9-diazaspiro[5.5]undecan-3-one
CID 72858674
2-(2-methoxyethyl)-8-(2-methylsulfanylbenzoyl)-2,8-diazaspiro[5.5]undecan-3-one
CID 72914540
2-(2-methoxyethyl)-8-(2-methyl-1-benzofuran-7-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
CID 72856749
(6R)-8-(2-ethoxypyridine-3-carbonyl)-2-(2-methoxyethyl)-2,8-diazaspiro[5.5]undecan-3-one
CID 97131052
(6R)-8-(1-tert-butylpyrrole-3-carbonyl)-2-(2-methoxyethyl)-2,8-diazaspiro[5.5]undecan-3-one
CID 97124195
8-[(4-chloro-2-fluorophenyl)methyl]-2-(2-methoxyethyl)-2,8-diazaspiro[5.5]undecan-3-one
CID 70788705
(6S)-2-(2-methoxyethyl)-8-[2-(2-oxopyrrolidin-1-yl)acetyl]-2,8-diazaspiro[5.5]undecan-3-one
CID 97150198
8-[2-(4-chloro-3-methylpyrazol-1-yl)acetyl]-2-(2-methoxyethyl)-2,8-diazaspiro[5.5]undecan-3-one
CID 72934797
9-(4-chloro-1-methylpyrrole-2-carbonyl)-2-(2-methoxyethyl)-2,9-diazaspiro[5.5]undecan-3-one
CID 72877994

Frequently Asked Questions

What is the IUPAC name of (6S)-8-(5-chloro-2-methylbenzoyl)-2-(2-methoxyethyl)-2,8-diazaspiro[5.5]undecan-3-one?
The IUPAC name of (6S)-8-(5-chloro-2-methylbenzoyl)-2-(2-methoxyethyl)-2,8-diazaspiro[5.5]undecan-3-one (CID 97124569) is (6S)-8-(5-chloro-2-methylbenzoyl)-2-(2-methoxyethyl)-2,8-diazaspiro[5.5]undecan-3-one.
What is the SMILES notation for (6S)-8-(5-chloro-2-methylbenzoyl)-2-(2-methoxyethyl)-2,8-diazaspiro[5.5]undecan-3-one?
The canonical SMILES for (6S)-8-(5-chloro-2-methylbenzoyl)-2-(2-methoxyethyl)-2,8-diazaspiro[5.5]undecan-3-one is COCCN1C[C@]2(CCCN(C(=O)c3cc(Cl)ccc3C)C2)CCC1=O.
What is the InChIKey of (6S)-8-(5-chloro-2-methylbenzoyl)-2-(2-methoxyethyl)-2,8-diazaspiro[5.5]undecan-3-one?
The InChIKey is BGLAKDVMZDNXAM-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H27ClN2O3/c1-15-4-5-16(21)12-17(15)19(25)23-9-3-7-20(14-23)8-6-18(24)22(13-20)10-11-26-2/h4-5,12H,3,6-11,13-14H2,1-2H3/t20-/m0/s1.
What are the key properties of (6S)-8-(5-chloro-2-methylbenzoyl)-2-(2-methoxyethyl)-2,8-diazaspiro[5.5]undecan-3-one?
(6S)-8-(5-chloro-2-methylbenzoyl)-2-(2-methoxyethyl)-2,8-diazaspiro[5.5]undecan-3-one has a molecular weight of 378.90 g/mol, XLogP of 3.14, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-8-(5-chloro-2-methylbenzoyl)-2-(2-methoxyethyl)-2,8-diazaspiro[5.5]undecan-3-one is sourced from PubChem (CID 97124569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).