(3-amino-2-bicyclo[2.2.1]heptanyl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanone

C17H27NO2S — CID 116580845

IUPAC(3-amino-2-bicyclo[2.2.1]heptanyl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanone
SMILESNC1C2CCC(C2)C1C(=O)C1CCOC2(CCSCC2)C1
InChIInChI=1S/C17H27NO2S/c18-15-12-2-1-11(9-12)14(15)16(19)13-3-6-20-17(10-13)4-7-21-8-5-17/h11-15H,1-10,18H2
InChIKeyGNALGLYKJHQVTB-UHFFFAOYSA-N
MW309.48 g/mol
LogP2.62
Rot. Bonds2

About (3-amino-2-bicyclo[2.2.1]heptanyl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanone

(3-amino-2-bicyclo[2.2.1]heptanyl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanone (PubChem CID 116580845) has the molecular formula C17H27NO2S and a molecular weight of 309.48 g/mol. Its IUPAC name is (3-amino-2-bicyclo[2.2.1]heptanyl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanone.

Molecular Properties

Compound Name(3-amino-2-bicyclo[2.2.1]heptanyl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanone
PubChem CID116580845
Molecular FormulaC17H27NO2S
Molecular Weight309.48 g/mol
Exact Mass309.18
IUPAC Name(3-amino-2-bicyclo[2.2.1]heptanyl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanone
SMILESNC1C2CCC(C2)C1C(=O)C1CCOC2(CCSCC2)C1
InChIInChI=1S/C17H27NO2S/c18-15-12-2-1-11(9-12)14(15)16(19)13-3-6-20-17(10-13)4-7-21-8-5-17/h11-15H,1-10,18H2
InChIKeyGNALGLYKJHQVTB-UHFFFAOYSA-N
XLogP2.62
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.48
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3-amino-2-bicyclo[2.2.1]heptanyl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanone with MolForge

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Related Compounds

(3-amino-2-bicyclo[2.2.1]heptanyl)-(6-oxaspiro[4.5]decan-9-yl)methanone
CID 116580741
cyclohexyl(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanone
CID 79913237
cyclooctyl(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanone
CID 80609661
oxan-3-yl(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanone
CID 79921446
1-oxa-9-thiaspiro[5.5]undecan-4-yl(thiolan-2-yl)methanone
CID 80622871
(2-methylcyclopropyl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanone
CID 79921070
2,2-dimethyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)propan-1-one
CID 79913238
(4-fluorophenyl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanone
CID 79912433
3-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)cyclopentan-1-amine
CID 79923611
(2,2-dimethylcyclopropyl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanone
CID 107003974
2-hydroxy-3-methyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)butan-1-one
CID 103455117
1,4-dithian-2-yl(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanone
CID 79971334

Frequently Asked Questions

What is the IUPAC name of (3-amino-2-bicyclo[2.2.1]heptanyl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanone?
The IUPAC name of (3-amino-2-bicyclo[2.2.1]heptanyl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanone (CID 116580845) is (3-amino-2-bicyclo[2.2.1]heptanyl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanone.
What is the SMILES notation for (3-amino-2-bicyclo[2.2.1]heptanyl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanone?
The canonical SMILES for (3-amino-2-bicyclo[2.2.1]heptanyl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanone is NC1C2CCC(C2)C1C(=O)C1CCOC2(CCSCC2)C1.
What is the InChIKey of (3-amino-2-bicyclo[2.2.1]heptanyl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanone?
The InChIKey is GNALGLYKJHQVTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO2S/c18-15-12-2-1-11(9-12)14(15)16(19)13-3-6-20-17(10-13)4-7-21-8-5-17/h11-15H,1-10,18H2.
What are the key properties of (3-amino-2-bicyclo[2.2.1]heptanyl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanone?
(3-amino-2-bicyclo[2.2.1]heptanyl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanone has a molecular weight of 309.48 g/mol, XLogP of 2.62, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-2-bicyclo[2.2.1]heptanyl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanone is sourced from PubChem (CID 116580845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).