(1S,3R,4R)-2-azabicyclo[2.2.1]heptane-3-carbonyl chloride

C7H10ClNO — CID 57358634

IUPAC(1S,3R,4R)-2-azabicyclo[2.2.1]heptane-3-carbonyl chloride
SMILESO=C(Cl)[C@@H]1N[C@H]2CC[C@@H]1C2
InChIInChI=1S/C7H10ClNO/c8-7(10)6-4-1-2-5(3-4)9-6/h4-6,9H,1-3H2/t4-,5+,6-/m1/s1
InChIKeyYFLOEGCHJQLXKA-NGJCXOISSA-N
MW159.62 g/mol
LogP0.89
Rot. Bonds1

About (1S,3R,4R)-2-azabicyclo[2.2.1]heptane-3-carbonyl chloride

(1S,3R,4R)-2-azabicyclo[2.2.1]heptane-3-carbonyl chloride (PubChem CID 57358634) has the molecular formula C7H10ClNO and a molecular weight of 159.62 g/mol. Its IUPAC name is (1S,3R,4R)-2-azabicyclo[2.2.1]heptane-3-carbonyl chloride.

Molecular Properties

Compound Name(1S,3R,4R)-2-azabicyclo[2.2.1]heptane-3-carbonyl chloride
PubChem CID57358634
Molecular FormulaC7H10ClNO
Molecular Weight159.62 g/mol
Exact Mass159.05
IUPAC Name(1S,3R,4R)-2-azabicyclo[2.2.1]heptane-3-carbonyl chloride
SMILESO=C(Cl)[C@@H]1N[C@H]2CC[C@@H]1C2
InChIInChI=1S/C7H10ClNO/c8-7(10)6-4-1-2-5(3-4)9-6/h4-6,9H,1-3H2/t4-,5+,6-/m1/s1
InChIKeyYFLOEGCHJQLXKA-NGJCXOISSA-N
XLogP0.89
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.62
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-cyclopropyl-8-azabicyclo[3.2.1]octane
CID 105429641
2-azabicyclo[2.2.2]octane-3-carboxamide
CID 19876032
(1R,3S,4S)-N-[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 139438576
[(3R)-2-azabicyclo[2.2.1]heptan-3-yl]methanol
CID 59093609
[(3S)-2-azabicyclo[2.2.1]heptan-3-yl]methanol
CID 58365095
3-iodo-2-azabicyclo[2.2.1]heptane
CID 118266995
2-azabicyclo[2.1.1]hexane-3-carboxylic acid
CID 83814998
3-methyl-2-azabicyclo[2.2.1]heptane
CID 20805027
(1R,3S,4S)-N-(6-bromopyridin-1-ium-2-yl)-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 142495938
1-[(1S,3S,4R)-2-azabicyclo[2.2.1]heptan-3-yl]-2-(6-bromo-2-pyridinyl)ethanone
CID 158044956
31,32,33,34,35,36-hexazaheptacyclo[26.2.1.13,6.18,11.113,16.118,21.123,26]hexatriacontane
CID 90736283
methyl 4-[[[(1R,3R,4R)-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]methyl]benzoate
CID 118164177

Frequently Asked Questions

What is the IUPAC name of (1S,3R,4R)-2-azabicyclo[2.2.1]heptane-3-carbonyl chloride?
The IUPAC name of (1S,3R,4R)-2-azabicyclo[2.2.1]heptane-3-carbonyl chloride (CID 57358634) is (1S,3R,4R)-2-azabicyclo[2.2.1]heptane-3-carbonyl chloride.
What is the SMILES notation for (1S,3R,4R)-2-azabicyclo[2.2.1]heptane-3-carbonyl chloride?
The canonical SMILES for (1S,3R,4R)-2-azabicyclo[2.2.1]heptane-3-carbonyl chloride is O=C(Cl)[C@@H]1N[C@H]2CC[C@@H]1C2.
What is the InChIKey of (1S,3R,4R)-2-azabicyclo[2.2.1]heptane-3-carbonyl chloride?
The InChIKey is YFLOEGCHJQLXKA-NGJCXOISSA-N. The full InChI is InChI=1S/C7H10ClNO/c8-7(10)6-4-1-2-5(3-4)9-6/h4-6,9H,1-3H2/t4-,5+,6-/m1/s1.
What are the key properties of (1S,3R,4R)-2-azabicyclo[2.2.1]heptane-3-carbonyl chloride?
(1S,3R,4R)-2-azabicyclo[2.2.1]heptane-3-carbonyl chloride has a molecular weight of 159.62 g/mol, XLogP of 0.89, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,4R)-2-azabicyclo[2.2.1]heptane-3-carbonyl chloride is sourced from PubChem (CID 57358634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).