(3S)-N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-1,1-dioxothiolane-3-carboxamide

C14H23NO3S — CID 98600161

IUPAC(3S)-N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-1,1-dioxothiolane-3-carboxamide
SMILESC[C@H](NC(=O)[C@@H]1CCS(=O)(=O)C1)[C@H]1C[C@H]2CC[C@H]1C2
InChIInChI=1S/C14H23NO3S/c1-9(13-7-10-2-3-11(13)6-10)15-14(16)12-4-5-19(17,18)8-12/h9-13H,2-8H2,1H3,(H,15,16)/t9-,10-,11-,12+,13+/m0/s1
InChIKeyZPTHLENTXVNUBQ-JZRPKSSGSA-N
MW285.41 g/mol
LogP1.36
Rot. Bonds3

About (3S)-N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-1,1-dioxothiolane-3-carboxamide

(3S)-N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-1,1-dioxothiolane-3-carboxamide (PubChem CID 98600161) has the molecular formula C14H23NO3S and a molecular weight of 285.41 g/mol. Its IUPAC name is (3S)-N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-1,1-dioxothiolane-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-1,1-dioxothiolane-3-carboxamide
PubChem CID98600161
Molecular FormulaC14H23NO3S
Molecular Weight285.41 g/mol
Exact Mass285.14
IUPAC Name(3S)-N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-1,1-dioxothiolane-3-carboxamide
SMILESC[C@H](NC(=O)[C@@H]1CCS(=O)(=O)C1)[C@H]1C[C@H]2CC[C@H]1C2
InChIInChI=1S/C14H23NO3S/c1-9(13-7-10-2-3-11(13)6-10)15-14(16)12-4-5-19(17,18)8-12/h9-13H,2-8H2,1H3,(H,15,16)/t9-,10-,11-,12+,13+/m0/s1
InChIKeyZPTHLENTXVNUBQ-JZRPKSSGSA-N
XLogP1.36
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.41
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-N-[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-4-N-[(1R)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]cyclohexane-1,4-dicarboxamide
CID 98390836
(3R)-N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-1-[(3S)-1,1-dioxothiolan-3-yl]-5-oxopyrrolidine-3-carboxamide
CID 124824222
3-[1-(2-bicyclo[2.2.1]heptanyl)ethylcarbamoyl]cyclopentane-1-carboxylic acid
CID 103549827
[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]urea
CID 98054797
(1S,5R)-N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-9-oxobicyclo[3.3.1]nonane-3-carboxamide
CID 124740567
(1S,2S,3R,4S)-3-[[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 124712417
1,1-dioxo-N-(3-oxobutan-2-yl)thiolane-3-carboxamide
CID 64997033
2-[1-(2-bicyclo[2.2.1]heptanyl)ethylcarbamoyl]cyclopentane-1-carboxylic acid
CID 103977834
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-bromoacetamide
CID 60651144
N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-chloroacetamide
CID 98137773
N-[(1R)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-N'-[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-2,2,3,3-tetrafluorobutanediamide
CID 98271573
N,N'-bis[1-(2-bicyclo[2.2.1]heptanyl)ethyl]pentanediamide
CID 3500052

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-1,1-dioxothiolane-3-carboxamide?
The IUPAC name of (3S)-N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-1,1-dioxothiolane-3-carboxamide (CID 98600161) is (3S)-N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-1,1-dioxothiolane-3-carboxamide.
What is the SMILES notation for (3S)-N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-1,1-dioxothiolane-3-carboxamide?
The canonical SMILES for (3S)-N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-1,1-dioxothiolane-3-carboxamide is C[C@H](NC(=O)[C@@H]1CCS(=O)(=O)C1)[C@H]1C[C@H]2CC[C@H]1C2.
What is the InChIKey of (3S)-N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-1,1-dioxothiolane-3-carboxamide?
The InChIKey is ZPTHLENTXVNUBQ-JZRPKSSGSA-N. The full InChI is InChI=1S/C14H23NO3S/c1-9(13-7-10-2-3-11(13)6-10)15-14(16)12-4-5-19(17,18)8-12/h9-13H,2-8H2,1H3,(H,15,16)/t9-,10-,11-,12+,13+/m0/s1.
What are the key properties of (3S)-N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-1,1-dioxothiolane-3-carboxamide?
(3S)-N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-1,1-dioxothiolane-3-carboxamide has a molecular weight of 285.41 g/mol, XLogP of 1.36, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-1,1-dioxothiolane-3-carboxamide is sourced from PubChem (CID 98600161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).