2-ethyl-1-[(1S)-2-methyl-1-(pyrrolidine-1-carbonyl)-2,9-diazaspiro[5.5]undecan-9-yl]butan-1-one

C21H37N3O2 — CID 164632501

IUPAC2-ethyl-1-[(1S)-2-methyl-1-(pyrrolidine-1-carbonyl)-2,9-diazaspiro[5.5]undecan-9-yl]butan-1-one
SMILESCCC(CC)C(=O)N1CCC2(CCCN(C)[C@@H]2C(=O)N2CCCC2)CC1
InChIInChI=1S/C21H37N3O2/c1-4-17(5-2)19(25)24-15-10-21(11-16-24)9-8-12-22(3)18(21)20(26)23-13-6-7-14-23/h17-18H,4-16H2,1-3H3/t18-/m1/s1
InChIKeyPRTWZSZQXZFZPD-GOSISDBHSA-N
MW363.55 g/mol
LogP2.75
Rot. Bonds4

About 2-ethyl-1-[(1S)-2-methyl-1-(pyrrolidine-1-carbonyl)-2,9-diazaspiro[5.5]undecan-9-yl]butan-1-one

2-ethyl-1-[(1S)-2-methyl-1-(pyrrolidine-1-carbonyl)-2,9-diazaspiro[5.5]undecan-9-yl]butan-1-one (PubChem CID 164632501) has the molecular formula C21H37N3O2 and a molecular weight of 363.55 g/mol. Its IUPAC name is 2-ethyl-1-[(1S)-2-methyl-1-(pyrrolidine-1-carbonyl)-2,9-diazaspiro[5.5]undecan-9-yl]butan-1-one.

Molecular Properties

Compound Name2-ethyl-1-[(1S)-2-methyl-1-(pyrrolidine-1-carbonyl)-2,9-diazaspiro[5.5]undecan-9-yl]butan-1-one
PubChem CID164632501
Molecular FormulaC21H37N3O2
Molecular Weight363.55 g/mol
Exact Mass363.29
IUPAC Name2-ethyl-1-[(1S)-2-methyl-1-(pyrrolidine-1-carbonyl)-2,9-diazaspiro[5.5]undecan-9-yl]butan-1-one
SMILESCCC(CC)C(=O)N1CCC2(CCCN(C)[C@@H]2C(=O)N2CCCC2)CC1
InChIInChI=1S/C21H37N3O2/c1-4-17(5-2)19(25)24-15-10-21(11-16-24)9-8-12-22(3)18(21)20(26)23-13-6-7-14-23/h17-18H,4-16H2,1-3H3/t18-/m1/s1
InChIKeyPRTWZSZQXZFZPD-GOSISDBHSA-N
XLogP2.75
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.55
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-1-[(1S)-2-methyl-1-(pyrrolidine-1-carbonyl)-2,9-diazaspiro[5.5]undecan-9-yl]butan-1-one?
The IUPAC name of 2-ethyl-1-[(1S)-2-methyl-1-(pyrrolidine-1-carbonyl)-2,9-diazaspiro[5.5]undecan-9-yl]butan-1-one (CID 164632501) is 2-ethyl-1-[(1S)-2-methyl-1-(pyrrolidine-1-carbonyl)-2,9-diazaspiro[5.5]undecan-9-yl]butan-1-one.
What is the SMILES notation for 2-ethyl-1-[(1S)-2-methyl-1-(pyrrolidine-1-carbonyl)-2,9-diazaspiro[5.5]undecan-9-yl]butan-1-one?
The canonical SMILES for 2-ethyl-1-[(1S)-2-methyl-1-(pyrrolidine-1-carbonyl)-2,9-diazaspiro[5.5]undecan-9-yl]butan-1-one is CCC(CC)C(=O)N1CCC2(CCCN(C)[C@@H]2C(=O)N2CCCC2)CC1.
What is the InChIKey of 2-ethyl-1-[(1S)-2-methyl-1-(pyrrolidine-1-carbonyl)-2,9-diazaspiro[5.5]undecan-9-yl]butan-1-one?
The InChIKey is PRTWZSZQXZFZPD-GOSISDBHSA-N. The full InChI is InChI=1S/C21H37N3O2/c1-4-17(5-2)19(25)24-15-10-21(11-16-24)9-8-12-22(3)18(21)20(26)23-13-6-7-14-23/h17-18H,4-16H2,1-3H3/t18-/m1/s1.
What are the key properties of 2-ethyl-1-[(1S)-2-methyl-1-(pyrrolidine-1-carbonyl)-2,9-diazaspiro[5.5]undecan-9-yl]butan-1-one?
2-ethyl-1-[(1S)-2-methyl-1-(pyrrolidine-1-carbonyl)-2,9-diazaspiro[5.5]undecan-9-yl]butan-1-one has a molecular weight of 363.55 g/mol, XLogP of 2.75, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-1-[(1S)-2-methyl-1-(pyrrolidine-1-carbonyl)-2,9-diazaspiro[5.5]undecan-9-yl]butan-1-one is sourced from PubChem (CID 164632501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).