(2S)-1-[(3aS,7aR)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-2-chloropropan-1-one

C10H16ClNO2 — CID 129498671

IUPAC(2S)-1-[(3aS,7aR)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-2-chloropropan-1-one
SMILESC[C@H](Cl)C(=O)N1CC[C@H]2COC[C@@H]2C1
InChIInChI=1S/C10H16ClNO2/c1-7(11)10(13)12-3-2-8-5-14-6-9(8)4-12/h7-9H,2-6H2,1H3/t7-,8-,9-/m0/s1
InChIKeyQMRQTEKPSPEIGW-CIUDSAMLSA-N
MW217.70 g/mol
LogP1.11
Rot. Bonds1

About (2S)-1-[(3aS,7aR)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-2-chloropropan-1-one

(2S)-1-[(3aS,7aR)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-2-chloropropan-1-one (PubChem CID 129498671) has the molecular formula C10H16ClNO2 and a molecular weight of 217.70 g/mol. Its IUPAC name is (2S)-1-[(3aS,7aR)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-2-chloropropan-1-one.

Molecular Properties

Compound Name(2S)-1-[(3aS,7aR)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-2-chloropropan-1-one
PubChem CID129498671
Molecular FormulaC10H16ClNO2
Molecular Weight217.70 g/mol
Exact Mass217.09
IUPAC Name(2S)-1-[(3aS,7aR)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-2-chloropropan-1-one
SMILESC[C@H](Cl)C(=O)N1CC[C@H]2COC[C@@H]2C1
InChIInChI=1S/C10H16ClNO2/c1-7(11)10(13)12-3-2-8-5-14-6-9(8)4-12/h7-9H,2-6H2,1H3/t7-,8-,9-/m0/s1
InChIKeyQMRQTEKPSPEIGW-CIUDSAMLSA-N
XLogP1.11
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.70
LogP ≤ 51.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze (2S)-1-[(3aS,7aR)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-2-chloropropan-1-one with MolForge

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Related Compounds

1-(3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl)-2-chloropropan-1-one
CID 121202079
(2S)-1-[(3aS,6aR)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]-2-chloropropan-1-one
CID 129497443
2-chloro-1-(4-fluoropiperidin-1-yl)propan-1-one
CID 121200830
(2R)-2-chloro-1-[(3S)-3-(difluoromethyl)pyrrolidin-1-yl]propan-1-one
CID 129497185
(2S)-2-chloro-1-[(3R)-3-methylpiperidin-1-yl]propan-1-one
CID 7063314
2-chloro-1-[3-(fluoromethyl)pyrrolidin-1-yl]propan-1-one
CID 121200995
1-[(3R)-3-aminopiperidin-1-yl]-2-chloropropan-1-one
CID 165442334
(2S)-2-chloro-1-morpholin-4-ylpropan-1-one
CID 2434799
(2R)-2-chloro-1-[4-[(1R)-1-hydroxyethyl]piperidin-1-yl]propan-1-one
CID 129410243
2-chloro-1-[4-(dimethylamino)piperidin-1-yl]propan-1-one
CID 43585925
2-chloro-1-(2-methylmorpholin-4-yl)propan-1-one
CID 24698951
(2R)-2-chloro-1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propan-1-one
CID 8000847

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(3aS,7aR)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-2-chloropropan-1-one?
The IUPAC name of (2S)-1-[(3aS,7aR)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-2-chloropropan-1-one (CID 129498671) is (2S)-1-[(3aS,7aR)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-2-chloropropan-1-one.
What is the SMILES notation for (2S)-1-[(3aS,7aR)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-2-chloropropan-1-one?
The canonical SMILES for (2S)-1-[(3aS,7aR)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-2-chloropropan-1-one is C[C@H](Cl)C(=O)N1CC[C@H]2COC[C@@H]2C1.
What is the InChIKey of (2S)-1-[(3aS,7aR)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-2-chloropropan-1-one?
The InChIKey is QMRQTEKPSPEIGW-CIUDSAMLSA-N. The full InChI is InChI=1S/C10H16ClNO2/c1-7(11)10(13)12-3-2-8-5-14-6-9(8)4-12/h7-9H,2-6H2,1H3/t7-,8-,9-/m0/s1.
What are the key properties of (2S)-1-[(3aS,7aR)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-2-chloropropan-1-one?
(2S)-1-[(3aS,7aR)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-2-chloropropan-1-one has a molecular weight of 217.70 g/mol, XLogP of 1.11, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(3aS,7aR)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-2-chloropropan-1-one is sourced from PubChem (CID 129498671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).