(4-tert-butylphenyl)-(1,5-dioxa-9-azaspiro[5.5]undecan-9-yl)methanone

C19H27NO3 — CID 90510436

IUPAC(4-tert-butylphenyl)-(1,5-dioxa-9-azaspiro[5.5]undecan-9-yl)methanone
SMILESCC(C)(C)c1ccc(C(=O)N2CCC3(CC2)OCCCO3)cc1
InChIInChI=1S/C19H27NO3/c1-18(2,3)16-7-5-15(6-8-16)17(21)20-11-9-19(10-12-20)22-13-4-14-23-19/h5-8H,4,9-14H2,1-3H3
InChIKeySUFNSDUIYIEVLQ-UHFFFAOYSA-N
MW317.43 g/mol
LogP3.35
Rot. Bonds1

About (4-tert-butylphenyl)-(1,5-dioxa-9-azaspiro[5.5]undecan-9-yl)methanone

(4-tert-butylphenyl)-(1,5-dioxa-9-azaspiro[5.5]undecan-9-yl)methanone (PubChem CID 90510436) has the molecular formula C19H27NO3 and a molecular weight of 317.43 g/mol. Its IUPAC name is (4-tert-butylphenyl)-(1,5-dioxa-9-azaspiro[5.5]undecan-9-yl)methanone.

Molecular Properties

Compound Name(4-tert-butylphenyl)-(1,5-dioxa-9-azaspiro[5.5]undecan-9-yl)methanone
PubChem CID90510436
Molecular FormulaC19H27NO3
Molecular Weight317.43 g/mol
Exact Mass317.20
IUPAC Name(4-tert-butylphenyl)-(1,5-dioxa-9-azaspiro[5.5]undecan-9-yl)methanone
SMILESCC(C)(C)c1ccc(C(=O)N2CCC3(CC2)OCCCO3)cc1
InChIInChI=1S/C19H27NO3/c1-18(2,3)16-7-5-15(6-8-16)17(21)20-11-9-19(10-12-20)22-13-4-14-23-19/h5-8H,4,9-14H2,1-3H3
InChIKeySUFNSDUIYIEVLQ-UHFFFAOYSA-N
XLogP3.35
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1,5-dioxa-9-azaspiro[5.5]undecan-9-yl-(4-nitrophenyl)methanone
CID 90510429
[4-(4-tert-butylbenzoyl)piperazin-1-yl]-(4-tert-butylphenyl)methanone
CID 1241593
(4-tert-butylphenyl)-(4-hydroxy-4-methylpiperidin-1-yl)methanone
CID 80706809
[6-(4-tert-butylanilino)-3-pyridinyl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone
CID 109160057
1-[4-(4-tert-butylbenzoyl)piperazin-1-yl]ethanone
CID 78783485
1-(4-tert-butylbenzoyl)-4-hydroxypiperidine-4-carboxylic acid
CID 119251479
1,5-dioxa-9-azaspiro[5.5]undecan-9-yl(thiophen-3-yl)methanone
CID 71785102
6,10-dioxa-2-azaspiro[4.5]decan-2-yl-[4-(propan-2-ylamino)phenyl]methanone
CID 166384316
1,5-dioxa-9-azaspiro[5.5]undecan-9-yl-(3,4,5-trimethoxyphenyl)methanone
CID 90510481
[3-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)phenyl]-pyrrolidin-1-ylmethanone
CID 109051667
1,4-dioxa-8-azaspiro[4.5]decan-8-yl-(6-methyl-3-pyridinyl)methanone
CID 10445416
(4-tert-butylphenyl)-(4-tert-butylpiperazin-1-yl)methanone
CID 113074817

Frequently Asked Questions

What is the IUPAC name of (4-tert-butylphenyl)-(1,5-dioxa-9-azaspiro[5.5]undecan-9-yl)methanone?
The IUPAC name of (4-tert-butylphenyl)-(1,5-dioxa-9-azaspiro[5.5]undecan-9-yl)methanone (CID 90510436) is (4-tert-butylphenyl)-(1,5-dioxa-9-azaspiro[5.5]undecan-9-yl)methanone.
What is the SMILES notation for (4-tert-butylphenyl)-(1,5-dioxa-9-azaspiro[5.5]undecan-9-yl)methanone?
The canonical SMILES for (4-tert-butylphenyl)-(1,5-dioxa-9-azaspiro[5.5]undecan-9-yl)methanone is CC(C)(C)c1ccc(C(=O)N2CCC3(CC2)OCCCO3)cc1.
What is the InChIKey of (4-tert-butylphenyl)-(1,5-dioxa-9-azaspiro[5.5]undecan-9-yl)methanone?
The InChIKey is SUFNSDUIYIEVLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO3/c1-18(2,3)16-7-5-15(6-8-16)17(21)20-11-9-19(10-12-20)22-13-4-14-23-19/h5-8H,4,9-14H2,1-3H3.
What are the key properties of (4-tert-butylphenyl)-(1,5-dioxa-9-azaspiro[5.5]undecan-9-yl)methanone?
(4-tert-butylphenyl)-(1,5-dioxa-9-azaspiro[5.5]undecan-9-yl)methanone has a molecular weight of 317.43 g/mol, XLogP of 3.35, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butylphenyl)-(1,5-dioxa-9-azaspiro[5.5]undecan-9-yl)methanone is sourced from PubChem (CID 90510436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).