[(3S)-1-[(1S,2R,4S)-bicyclo[2.2.1]heptane-2-carbonyl]piperidin-3-yl]-pyrrolidin-1-ylmethanone

C18H28N2O2 — CID 129377734

IUPAC[(3S)-1-[(1S,2R,4S)-bicyclo[2.2.1]heptane-2-carbonyl]piperidin-3-yl]-pyrrolidin-1-ylmethanone
SMILESO=C([C@H]1CCCN(C(=O)[C@@H]2C[C@H]3CC[C@H]2C3)C1)N1CCCC1
InChIInChI=1S/C18H28N2O2/c21-17(19-7-1-2-8-19)15-4-3-9-20(12-15)18(22)16-11-13-5-6-14(16)10-13/h13-16H,1-12H2/t13-,14-,15-,16+/m0/s1
InChIKeyRTIQGDKDZGQTSE-YHUYYLMFSA-N
MW304.43 g/mol
LogP2.28
Rot. Bonds2

About [(3S)-1-[(1S,2R,4S)-bicyclo[2.2.1]heptane-2-carbonyl]piperidin-3-yl]-pyrrolidin-1-ylmethanone

[(3S)-1-[(1S,2R,4S)-bicyclo[2.2.1]heptane-2-carbonyl]piperidin-3-yl]-pyrrolidin-1-ylmethanone (PubChem CID 129377734) has the molecular formula C18H28N2O2 and a molecular weight of 304.43 g/mol. Its IUPAC name is [(3S)-1-[(1S,2R,4S)-bicyclo[2.2.1]heptane-2-carbonyl]piperidin-3-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[(3S)-1-[(1S,2R,4S)-bicyclo[2.2.1]heptane-2-carbonyl]piperidin-3-yl]-pyrrolidin-1-ylmethanone
PubChem CID129377734
Molecular FormulaC18H28N2O2
Molecular Weight304.43 g/mol
Exact Mass304.22
IUPAC Name[(3S)-1-[(1S,2R,4S)-bicyclo[2.2.1]heptane-2-carbonyl]piperidin-3-yl]-pyrrolidin-1-ylmethanone
SMILESO=C([C@H]1CCCN(C(=O)[C@@H]2C[C@H]3CC[C@H]2C3)C1)N1CCCC1
InChIInChI=1S/C18H28N2O2/c21-17(19-7-1-2-8-19)15-4-3-9-20(12-15)18(22)16-11-13-5-6-14(16)10-13/h13-16H,1-12H2/t13-,14-,15-,16+/m0/s1
InChIKeyRTIQGDKDZGQTSE-YHUYYLMFSA-N
XLogP2.28
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.43
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-piperidin-1-ylmethanone
CID 11871768
(3R)-1-[(1S,2S,4S)-bicyclo[2.2.1]heptane-2-carbonyl]-N-cyclopropylpiperidine-3-carboxamide
CID 100569886
[4-[(1R,2R,4S)-bicyclo[2.2.1]heptane-2-carbonyl]piperazin-1-yl]-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]methanone
CID 99726376
ethyl (3S)-1-(bicyclo[2.2.1]heptane-2-carbonyl)piperidine-3-carboxylate
CID 81344758
2-bicyclo[2.2.1]heptanyl-(4-chloropiperidin-1-yl)methanone
CID 63390766
1-(bicyclo[2.2.1]heptane-2-carbonyl)pyrrolidine-3-carboxamide
CID 56813699
(3R)-1-[(1S,2S,4S)-bicyclo[2.2.1]heptane-2-carbonyl]pyrrolidine-3-carboxamide
CID 98763074
cyclopentyl-[(3R)-3-(pyrrolidine-1-carbonyl)piperidin-1-yl]methanone
CID 95051296
1-(bicyclo[2.2.1]heptane-2-carbonyl)-N-(5-bromo-2-pyridinyl)piperidine-3-carboxamide
CID 55930745
1-[4-(bicyclo[2.2.1]heptane-2-carbonyl)piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 134021690
[4-(2-aminoethyl)-1,4-diazepan-1-yl]-(2-bicyclo[2.2.1]heptanyl)methanone
CID 61364523
(3R)-1-[(1R,2S)-2-(pyrrolidine-1-carbonyl)cyclohexanecarbonyl]piperidine-3-carboxylic acid
CID 100629246

Frequently Asked Questions

What is the IUPAC name of [(3S)-1-[(1S,2R,4S)-bicyclo[2.2.1]heptane-2-carbonyl]piperidin-3-yl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [(3S)-1-[(1S,2R,4S)-bicyclo[2.2.1]heptane-2-carbonyl]piperidin-3-yl]-pyrrolidin-1-ylmethanone (CID 129377734) is [(3S)-1-[(1S,2R,4S)-bicyclo[2.2.1]heptane-2-carbonyl]piperidin-3-yl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [(3S)-1-[(1S,2R,4S)-bicyclo[2.2.1]heptane-2-carbonyl]piperidin-3-yl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [(3S)-1-[(1S,2R,4S)-bicyclo[2.2.1]heptane-2-carbonyl]piperidin-3-yl]-pyrrolidin-1-ylmethanone is O=C([C@H]1CCCN(C(=O)[C@@H]2C[C@H]3CC[C@H]2C3)C1)N1CCCC1.
What is the InChIKey of [(3S)-1-[(1S,2R,4S)-bicyclo[2.2.1]heptane-2-carbonyl]piperidin-3-yl]-pyrrolidin-1-ylmethanone?
The InChIKey is RTIQGDKDZGQTSE-YHUYYLMFSA-N. The full InChI is InChI=1S/C18H28N2O2/c21-17(19-7-1-2-8-19)15-4-3-9-20(12-15)18(22)16-11-13-5-6-14(16)10-13/h13-16H,1-12H2/t13-,14-,15-,16+/m0/s1.
What are the key properties of [(3S)-1-[(1S,2R,4S)-bicyclo[2.2.1]heptane-2-carbonyl]piperidin-3-yl]-pyrrolidin-1-ylmethanone?
[(3S)-1-[(1S,2R,4S)-bicyclo[2.2.1]heptane-2-carbonyl]piperidin-3-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 304.43 g/mol, XLogP of 2.28, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-[(1S,2R,4S)-bicyclo[2.2.1]heptane-2-carbonyl]piperidin-3-yl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 129377734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).